# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 2102172'
loop_
_audit_author_name
_audit_author_address
'Hoi-Shan Chan'
;The Chinese University of Hong Kong
Hong Kong
;
_audit_update_record             
;
2021-08-09 deposited with the CCDC.	2021-09-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H55 B11 Br2 N2 O'
_chemical_formula_weight         774.52

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.4262(6)
_cell_length_b                   16.4652(8)
_cell_length_c                   23.2047(11)
_cell_angle_alpha                90
_cell_angle_beta                 98.9978(15)
_cell_angle_gamma                90
_cell_volume                     4689.3(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    458
_cell_measurement_theta_min      15
_cell_measurement_theta_max      15

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.097
_exptl_crystal_F_000             1600
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.754
_shelx_estimated_absorpt_T_min   0.541
_shelx_estimated_absorpt_T_max   0.721
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6367
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      297(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER D8VENTURE DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            137535
_diffrn_reflns_av_unetI/netI     0.0535
_diffrn_reflns_av_R_equivalents  0.0843
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.070
_diffrn_reflns_theta_max         27.977
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11264
_reflns_number_gt                6524
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_cell_refinement       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_data_reduction        'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_structure_solution    'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'BRUKER SHELXTL'
_computing_publication_material  'BRUKER SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1394P)²+6.2672P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11264
_refine_ls_number_parameters     487
_refine_ls_number_restraints     70
_refine_ls_R_factor_all          0.1414
_refine_ls_R_factor_gt           0.0773
_refine_ls_wR_factor_ref         0.2677
_refine_ls_wR_factor_gt          0.2280
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.33689(5) 0.33759(3) 0.19221(2) 0.0562(2) Uani 1 1 d . . . . .
Br2 Br 0.23094(5) 0.33476(3) 0.31013(3) 0.0615(2) Uani 1 1 d . . . . .
N1 N 0.2598(3) 0.1322(2) 0.29555(16) 0.0359(8) Uani 1 1 d . . . . .
N2 N 0.3262(3) 0.1311(2) 0.21499(16) 0.0363(8) Uani 1 1 d . . . . .
C1 C 0.4661(4) 0.2896(3) 0.30704(19) 0.0379(10) Uani 1 1 d . . . . .
C2 C 0.5503(4) 0.3614(3) 0.2895(2) 0.0523(13) Uani 1 1 d . . . . .
H2 H 0.523315 0.402052 0.252432 0.063 Uiso 1 1 calc R U . . .
C11 C 0.3076(3) 0.1815(3) 0.25945(19) 0.0324(9) Uani 1 1 d . . . . .
C12 C 0.2521(4) 0.0538(3) 0.2741(2) 0.0438(11) Uani 1 1 d . . . . .
H12A H 0.223727 0.009284 0.291251 0.053 Uiso 1 1 calc R U . . .
C13 C 0.2925(4) 0.0538(3) 0.2248(2) 0.0445(11) Uani 1 1 d . . . . .
H13A H 0.297181 0.009058 0.200844 0.053 Uiso 1 1 calc R U . . .
C14 C 0.2000(4) 0.1498(3) 0.3442(2) 0.0434(11) Uani 1 1 d . . . . .
C15 C 0.0903(4) 0.1732(3) 0.3285(3) 0.0558(14) Uani 1 1 d . . . . .
C16 C 0.0327(6) 0.1884(5) 0.3740(4) 0.079(2) Uani 1 1 d . . . . .
H16A H -0.039458 0.205209 0.365432 0.095 Uiso 1 1 calc R U . . .
C17 C 0.0786(7) 0.1794(5) 0.4307(4) 0.092(3) Uani 1 1 d . . . . .
H17A H 0.039338 0.193260 0.460273 0.111 Uiso 1 1 calc R U . . .
C18 C 0.1836(7) 0.1496(5) 0.4447(3) 0.080(2) Uani 1 1 d . . . . .
H18A H 0.212588 0.140601 0.483645 0.096 Uiso 1 1 calc R U . . .
C19 C 0.2464(5) 0.1330(3) 0.4015(2) 0.0537(13) Uani 1 1 d . . . . .
C20 C 0.0338(5) 0.1763(4) 0.2657(3) 0.0704(18) Uani 1 1 d . . . . .
H20A H 0.090013 0.178224 0.240428 0.084 Uiso 1 1 calc R U . . .
C21 C -0.0392(6) 0.2496(6) 0.2521(5) 0.113(3) Uani 1 1 d . . . . .
H21A H -0.072373 0.247990 0.211839 0.170 Uiso 1 1 calc R U . . .
H21B H -0.094905 0.249036 0.276447 0.170 Uiso 1 1 calc R U . . .
H21C H 0.003331 0.298251 0.259277 0.170 Uiso 1 1 calc R U . . .
C22 C -0.0311(6) 0.0983(6) 0.2523(5) 0.116(3) Uani 1 1 d . . . . .
H22A H 0.016298 0.052397 0.261183 0.174 Uiso 1 1 calc R U . . .
H22B H -0.088365 0.096059 0.275652 0.174 Uiso 1 1 calc R U . . .
H22C H -0.062015 0.097206 0.211758 0.174 Uiso 1 1 calc R U . . .
C23 C 0.3555(5) 0.0902(4) 0.4173(2) 0.0598(15) Uani 1 1 d . . . . .
H23A H 0.398722 0.100710 0.386227 0.072 Uiso 1 1 calc R U . . .
C24 C 0.4211(7) 0.1197(5) 0.4752(3) 0.089(2) Uani 1 1 d . . . . .
H24A H 0.488832 0.090586 0.482824 0.134 Uiso 1 1 calc R U . . .
H24B H 0.435505 0.176734 0.472698 0.134 Uiso 1 1 calc R U . . .
H24C H 0.380064 0.110046 0.506332 0.134 Uiso 1 1 calc R U . . .
C25 C 0.3381(7) -0.0015(4) 0.4208(3) 0.095(3) Uani 1 1 d . . . . .
H25A H 0.407240 -0.028060 0.430848 0.143 Uiso 1 1 calc R U . . .
H25B H 0.293471 -0.012962 0.450103 0.143 Uiso 1 1 calc R U . . .
H25C H 0.302506 -0.021123 0.383720 0.143 Uiso 1 1 calc R U . . .
C26 C 0.3603(4) 0.1477(3) 0.1584(2) 0.0404(11) Uani 1 1 d . . . . .
C27 C 0.2815(5) 0.1774(3) 0.1137(2) 0.0490(12) Uani 1 1 d . . . . .
C28 C 0.3121(6) 0.1899(4) 0.0598(2) 0.0627(15) Uani 1 1 d . . . . .
H28A H 0.262340 0.211477 0.029597 0.075 Uiso 1 1 calc R U . . .
C29 C 0.4149(7) 0.1708(4) 0.0504(3) 0.080(2) Uani 1 1 d . . . . .
H29A H 0.435112 0.181921 0.014282 0.096 Uiso 1 1 calc R U . . .
C30 C 0.4892(6) 0.1355(4) 0.0933(3) 0.0710(17) Uani 1 1 d . . . . .
H30A H 0.557011 0.119789 0.085080 0.085 Uiso 1 1 calc R U . . .
C31 C 0.4637(4) 0.1230(3) 0.1491(2) 0.0501(12) Uani 1 1 d . . . . .
C32 C 0.1635(5) 0.1917(4) 0.1223(3) 0.0590(14) Uani 1 1 d . . . . .
H32A H 0.163671 0.204842 0.163553 0.071 Uiso 1 1 calc R U . . .
C33 C 0.0966(6) 0.1164(5) 0.1086(3) 0.084(2) Uani 1 1 d . . . . .
H33A H 0.022915 0.126774 0.114338 0.125 Uiso 1 1 calc R U . . .
H33B H 0.097384 0.101039 0.068813 0.125 Uiso 1 1 calc R U . . .
H33C H 0.126491 0.073255 0.134008 0.125 Uiso 1 1 calc R U . . .
C34 C 0.1090(6) 0.2624(5) 0.0858(3) 0.091(2) Uani 1 1 d . . . . .
H34A H 0.151502 0.310794 0.094361 0.137 Uiso 1 1 calc R U . . .
H34B H 0.104107 0.249680 0.045057 0.137 Uiso 1 1 calc R U . . .
H34C H 0.037124 0.270915 0.094962 0.137 Uiso 1 1 calc R U . . .
C35 C 0.5424(4) 0.0760(4) 0.1935(3) 0.0589(15) Uani 1 1 d . . . . .
H35A H 0.523659 0.085996 0.232407 0.071 Uiso 1 1 calc R U . . .
C36 C 0.5326(6) -0.0159(4) 0.1807(4) 0.085(2) Uani 1 1 d . . . . .
H36A H 0.582668 -0.044995 0.209046 0.128 Uiso 1 1 calc R U . . .
H36B H 0.459578 -0.033477 0.182648 0.128 Uiso 1 1 calc R U . . .
H36C H 0.549371 -0.026406 0.142383 0.128 Uiso 1 1 calc R U . . .
C37 C 0.6630(5) 0.1003(5) 0.1941(4) 0.086(2) Uani 1 1 d . . . . .
H37A H 0.708847 0.068747 0.222869 0.130 Uiso 1 1 calc R U . . .
H37B H 0.682781 0.090195 0.156324 0.130 Uiso 1 1 calc R U . . .
H37C H 0.672215 0.156942 0.203291 0.130 Uiso 1 1 calc R U . . .
C38 C 0.1286(13) 0.1454(11) 0.6106(7) 0.103(5) Uani 0.5 1 d D U P . .
H38A H 0.111109 0.182513 0.578086 0.123 Uiso 0.5 1 calc R U P . .
H38B H 0.099946 0.167905 0.643779 0.123 Uiso 0.5 1 calc R U P . .
C39 C 0.0750(15) 0.0620(10) 0.5945(9) 0.134(7) Uani 0.5 1 d D U P . .
H39A H 0.036550 0.061701 0.554719 0.161 Uiso 0.5 1 calc R U P . .
H39B H 0.025047 0.047080 0.620865 0.161 Uiso 0.5 1 calc R U P . .
C40 C 0.1751(14) 0.0052(10) 0.6014(8) 0.114(6) Uani 0.5 1 d D U P . .
H40A H 0.180688 -0.019334 0.563959 0.137 Uiso 0.5 1 calc R U P . .
H40B H 0.164796 -0.038178 0.628324 0.137 Uiso 0.5 1 calc R U P . .
C41 C 0.2827(14) 0.0503(10) 0.6242(7) 0.120(6) Uani 0.5 1 d D U P . .
H41A H 0.313612 0.031632 0.662922 0.145 Uiso 0.5 1 calc R U P . .
H41B H 0.335806 0.042689 0.598163 0.145 Uiso 0.5 1 calc R U P . .
C42 C 0.3571(13) 0.9160(12) 0.0301(8) 0.127(6) Uani 0.5 1 d D U P . .
H42A H 0.388707 0.884408 0.063854 0.152 Uiso 0.5 1 calc R U P . .
H42B H 0.412951 0.951780 0.019705 0.152 Uiso 0.5 1 calc R U P . .
C43 C 0.3186(11) 0.8602(11) -0.0197(7) 0.096(5) Uani 0.5 1 d D U P . .
H43A H 0.345203 0.878558 -0.054617 0.115 Uiso 0.5 1 calc R U P . .
H43B H 0.345444 0.805628 -0.010726 0.115 Uiso 0.5 1 calc R U P . .
C44 C 0.1977(11) 0.8609(11) -0.0291(9) 0.111(5) Uani 0.5 1 d D U P . .
H44A H 0.169084 0.808696 -0.019376 0.133 Uiso 0.5 1 calc R U P . .
H44B H 0.168631 0.874062 -0.069231 0.133 Uiso 0.5 1 calc R U P . .
C45 C 0.1701(12) 0.9266(11) 0.0121(7) 0.104(5) Uani 0.5 1 d D U P . .
H45A H 0.126646 0.968221 -0.010160 0.125 Uiso 0.5 1 calc R U P . .
H45B H 0.126990 0.903265 0.039355 0.125 Uiso 0.5 1 calc R U P . .
B3 B 0.4936(5) 0.3750(4) 0.3503(3) 0.0501(14) Uani 1 1 d . . . . .
H3 H 0.432069 0.421416 0.355302 0.060 Uiso 1 1 calc R U . . .
B4 B 0.4901(5) 0.2773(4) 0.3810(2) 0.0485(14) Uani 1 1 d . . . . .
H4 H 0.426908 0.259668 0.406927 0.058 Uiso 1 1 calc R U . . .
B5 B 0.5429(5) 0.2086(4) 0.3339(3) 0.0452(13) Uani 1 1 d . . . . .
H5 H 0.514021 0.145468 0.329151 0.054 Uiso 1 1 calc R U . . .
B6 B 0.5754(5) 0.2642(4) 0.2741(3) 0.0472(13) Uani 1 1 d . . . . .
H6 H 0.566746 0.238777 0.229757 0.057 Uiso 1 1 calc R U . . .
B7 B 0.6317(6) 0.4004(5) 0.3478(4) 0.070(2) Uani 1 1 d . . . . .
H7 H 0.660703 0.463528 0.351664 0.084 Uiso 1 1 calc R U . . .
B8 B 0.5967(7) 0.3461(5) 0.4079(3) 0.0669(19) Uani 1 1 d . . . . .
H8 H 0.603041 0.373237 0.451628 0.080 Uiso 1 1 calc R U . . .
B9 B 0.6278(5) 0.2426(4) 0.3972(3) 0.0593(17) Uani 1 1 d . . . . .
H9 H 0.655028 0.201865 0.434131 0.071 Uiso 1 1 calc R U . . .
B10 B 0.6796(5) 0.2340(4) 0.3311(3) 0.0597(17) Uani 1 1 d . . . . .
H10 H 0.740366 0.187712 0.324518 0.072 Uiso 1 1 calc R U . . .
B11 B 0.6816(6) 0.3331(4) 0.3012(3) 0.0646(19) Uani 1 1 d . . . . .
H11 H 0.743183 0.352171 0.274672 0.077 Uiso 1 1 calc R U . . .
B12 B 0.7124(6) 0.3192(5) 0.3768(4) 0.073(2) Uani 1 1 d . . . . .
H12 H 0.795158 0.328464 0.400660 0.087 Uiso 1 1 calc R U . . .
B13 B 0.3427(4) 0.2777(3) 0.2693(2) 0.0380(11) Uani 1 1 d . . . . .
O2 O 0.2681(11) 0.9633(9) 0.0443(7) 0.145(5) Uani 0.5 1 d D U P . .
O1 O 0.2480(13) 0.1366(10) 0.6253(7) 0.152(5) Uani 0.5 1 d D U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 B13 2.034(5) . ?
Br2 B13 2.030(5) . ?
N1 C11 1.368(6) . ?
N1 C12 1.381(6) . ?
N1 C14 1.475(6) . ?
N2 C13 1.370(6) . ?
N2 C11 1.372(6) . ?
N2 C26 1.467(6) . ?
C1 B13 1.654(7) . ?
C1 C2 1.671(7) . ?
C1 B5 1.699(7) . ?
C1 B4 1.708(7) . ?
C1 B6 1.711(7) . ?
C1 B3 1.730(7) . ?
C2 B11 1.678(9) . ?
C2 B6 1.680(8) . ?
C2 B7 1.684(9) . ?
C2 B3 1.688(9) . ?
C11 B13 1.649(7) . ?
C12 C13 1.319(7) . ?
C14 C19 1.390(8) . ?
C14 C15 1.409(8) . ?
C15 C16 1.389(9) . ?
C15 C20 1.516(9) . ?
C16 C17 1.358(11) . ?
C17 C18 1.383(12) . ?
C18 C19 1.392(9) . ?
C19 C23 1.521(8) . ?
C20 C21 1.513(10) . ?
C20 C22 1.522(10) . ?
C23 C25 1.530(9) . ?
C23 C24 1.537(8) . ?
C26 C31 1.397(7) . ?
C26 C27 1.398(7) . ?
C27 C28 1.379(8) . ?
C27 C32 1.529(8) . ?
C28 C29 1.365(10) . ?
C29 C30 1.377(10) . ?
C30 C31 1.394(8) . ?
C31 C35 1.518(8) . ?
C32 C33 1.499(9) . ?
C32 C34 1.534(9) . ?
C35 C36 1.544(9) . ?
C35 C37 1.549(8) . ?
C38 O1 1.477(9) . ?
C38 C39 1.546(10) . ?
C39 C40 1.545(10) . ?
C40 C41 1.548(10) . ?
C41 O1 1.486(9) . ?
C42 O2 1.433(9) . ?
C42 C43 1.495(9) . ?
C43 C44 1.484(9) . ?
C44 C45 1.517(9) . ?
C45 O2 1.457(9) . ?
B3 B4 1.763(9) . ?
B3 B8 1.766(10) . ?
B3 B7 1.776(9) . ?
B4 B5 1.769(8) . ?
B4 B8 1.780(9) . ?
B4 B9 1.786(9) . ?
B5 B6 1.760(8) . ?
B5 B10 1.761(9) . ?
B5 B9 1.760(9) . ?
B6 B10 1.772(9) . ?
B6 B11 1.779(9) . ?
B7 B11 1.730(11) . ?
B7 B12 1.742(12) . ?
B7 B8 1.767(11) . ?
B8 B12 1.763(12) . ?
B8 B9 1.773(10) . ?
B9 B12 1.752(10) . ?
B9 B10 1.759(10) . ?
B10 B12 1.767(11) . ?
B10 B11 1.775(10) . ?
B11 B12 1.752(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C11 N1 C12 110.3(4) . . ?
C11 N1 C14 132.2(4) . . ?
C12 N1 C14 116.4(4) . . ?
C13 N2 C11 110.2(4) . . ?
C13 N2 C26 117.4(4) . . ?
C11 N2 C26 131.8(4) . . ?
B13 C1 C2 121.2(4) . . ?
B13 C1 B5 121.5(4) . . ?
C2 C1 B5 107.9(4) . . ?
B13 C1 B4 121.3(4) . . ?
C2 C1 B4 108.1(4) . . ?
B5 C1 B4 62.6(3) . . ?
B13 C1 B6 118.0(4) . . ?
C2 C1 B6 59.6(3) . . ?
B5 C1 B6 62.1(3) . . ?
B4 C1 B6 113.2(4) . . ?
B13 C1 B3 119.0(4) . . ?
C2 C1 B3 59.5(3) . . ?
B5 C1 B3 112.1(4) . . ?
B4 C1 B3 61.7(3) . . ?
B6 C1 B3 111.1(4) . . ?
C1 C2 B11 113.2(4) . . ?
C1 C2 B6 61.4(3) . . ?
B11 C2 B6 64.0(4) . . ?
C1 C2 B7 113.2(4) . . ?
B11 C2 B7 61.9(4) . . ?
B6 C2 B7 115.2(5) . . ?
C1 C2 B3 62.0(3) . . ?
B11 C2 B3 115.1(5) . . ?
B6 C2 B3 114.8(4) . . ?
B7 C2 B3 63.6(4) . . ?
N1 C11 N2 104.0(4) . . ?
N1 C11 B13 128.1(4) . . ?
N2 C11 B13 127.9(4) . . ?
C13 C12 N1 107.4(4) . . ?
C12 C13 N2 108.1(4) . . ?
C19 C14 C15 122.8(5) . . ?
C19 C14 N1 120.6(5) . . ?
C15 C14 N1 116.0(5) . . ?
C16 C15 C14 116.4(6) . . ?
C16 C15 C20 120.6(6) . . ?
C14 C15 C20 122.9(5) . . ?
C17 C16 C15 122.0(7) . . ?
C16 C17 C18 120.3(7) . . ?
C17 C18 C19 120.9(7) . . ?
C14 C19 C18 117.0(6) . . ?
C14 C19 C23 123.0(5) . . ?
C18 C19 C23 119.7(6) . . ?
C21 C20 C15 113.6(7) . . ?
C21 C20 C22 110.5(6) . . ?
C15 C20 C22 108.5(6) . . ?
C19 C23 C25 110.0(5) . . ?
C19 C23 C24 113.4(6) . . ?
C25 C23 C24 109.0(5) . . ?
C31 C26 C27 122.8(5) . . ?
C31 C26 N2 119.1(4) . . ?
C27 C26 N2 117.5(4) . . ?
C28 C27 C26 117.7(5) . . ?
C28 C27 C32 120.2(5) . . ?
C26 C27 C32 122.1(5) . . ?
C29 C28 C27 120.6(6) . . ?
C28 C29 C30 121.3(6) . . ?
C29 C30 C31 120.7(6) . . ?
C30 C31 C26 116.7(5) . . ?
C30 C31 C35 119.4(5) . . ?
C26 C31 C35 123.6(5) . . ?
C33 C32 C27 110.9(5) . . ?
C33 C32 C34 109.1(5) . . ?
C27 C32 C34 113.2(6) . . ?
C31 C35 C36 110.2(5) . . ?
C31 C35 C37 113.2(6) . . ?
C36 C35 C37 107.6(5) . . ?
O1 C38 C39 110.4(14) . . ?
C38 C39 C40 101.8(14) . . ?
C39 C40 C41 112.5(15) . . ?
O1 C41 C40 103.2(14) . . ?
O2 C42 C43 110.3(13) . . ?
C44 C43 C42 107.6(11) . . ?
C43 C44 C45 103.7(12) . . ?
O2 C45 C44 111.5(13) . . ?
C2 B3 C1 58.5(3) . . ?
C2 B3 B4 104.9(4) . . ?
C1 B3 B4 58.6(3) . . ?
C2 B3 B8 104.4(5) . . ?
C1 B3 B8 105.9(4) . . ?
B4 B3 B8 60.6(4) . . ?
C2 B3 B7 58.1(4) . . ?
C1 B3 B7 106.0(4) . . ?
B4 B3 B7 108.2(5) . . ?
B8 B3 B7 59.8(4) . . ?
C1 B4 B3 59.8(3) . . ?
C1 B4 B5 58.5(3) . . ?
B3 B4 B5 107.3(4) . . ?
C1 B4 B8 106.3(4) . . ?
B3 B4 B8 59.8(4) . . ?
B5 B4 B8 107.2(5) . . ?
C1 B4 B9 105.1(4) . . ?
B3 B4 B9 107.1(5) . . ?
B5 B4 B9 59.4(4) . . ?
B8 B4 B9 59.6(4) . . ?
C1 B5 B6 59.3(3) . . ?
C1 B5 B10 106.9(4) . . ?
B6 B5 B10 60.4(4) . . ?
C1 B5 B9 106.6(4) . . ?
B6 B5 B9 108.1(4) . . ?
B10 B5 B9 59.9(4) . . ?
C1 B5 B4 59.0(3) . . ?
B6 B5 B4 108.0(4) . . ?
B10 B5 B4 108.9(5) . . ?
B9 B5 B4 60.8(4) . . ?
C2 B6 C1 59.0(3) . . ?
C2 B6 B5 104.7(4) . . ?
C1 B6 B5 58.6(3) . . ?
C2 B6 B10 104.3(5) . . ?
C1 B6 B10 105.9(4) . . ?
B5 B6 B10 59.8(4) . . ?
C2 B6 B11 57.9(4) . . ?
C1 B6 B11 106.4(4) . . ?
B5 B6 B11 107.6(5) . . ?
B10 B6 B11 60.0(4) . . ?
C2 B7 B11 58.9(4) . . ?
C2 B7 B12 104.8(5) . . ?
B11 B7 B12 60.6(5) . . ?
C2 B7 B8 104.5(5) . . ?
B11 B7 B8 109.1(5) . . ?
B12 B7 B8 60.3(5) . . ?
C2 B7 B3 58.3(3) . . ?
B11 B7 B3 108.2(5) . . ?
B12 B7 B3 107.9(5) . . ?
B8 B7 B3 59.8(4) . . ?
B12 B8 B3 107.4(5) . . ?
B12 B8 B7 59.2(5) . . ?
B3 B8 B7 60.4(4) . . ?
B12 B8 B9 59.4(4) . . ?
B3 B8 B9 107.5(5) . . ?
B7 B8 B9 106.8(5) . . ?
B12 B8 B4 107.8(5) . . ?
B3 B8 B4 59.6(4) . . ?
B7 B8 B4 107.9(5) . . ?
B9 B8 B4 60.3(4) . . ?
B12 B9 B10 60.4(4) . . ?
B12 B9 B5 108.1(5) . . ?
B10 B9 B5 60.0(4) . . ?
B12 B9 B8 60.0(5) . . ?
B10 B9 B8 108.5(5) . . ?
B5 B9 B8 107.9(5) . . ?
B12 B9 B4 108.0(5) . . ?
B10 B9 B4 108.2(4) . . ?
B5 B9 B4 59.8(3) . . ?
B8 B9 B4 60.0(4) . . ?
B9 B10 B5 60.0(4) . . ?
B9 B10 B12 59.6(4) . . ?
B5 B10 B12 107.4(5) . . ?
B9 B10 B6 107.7(4) . . ?
B5 B10 B6 59.8(3) . . ?
B12 B10 B6 107.4(5) . . ?
B9 B10 B11 107.2(5) . . ?
B5 B10 B11 107.7(5) . . ?
B12 B10 B11 59.3(4) . . ?
B6 B10 B11 60.2(4) . . ?
C2 B11 B7 59.2(4) . . ?
C2 B11 B12 104.6(5) . . ?
B7 B11 B12 60.0(5) . . ?
C2 B11 B10 104.3(4) . . ?
B7 B11 B10 108.4(5) . . ?
B12 B11 B10 60.1(4) . . ?
C2 B11 B6 58.1(3) . . ?
B7 B11 B6 108.1(5) . . ?
B12 B11 B6 107.7(5) . . ?
B10 B11 B6 59.8(4) . . ?
B7 B12 B11 59.3(5) . . ?
B7 B12 B9 108.8(5) . . ?
B11 B12 B9 108.5(5) . . ?
B7 B12 B8 60.5(5) . . ?
B11 B12 B8 108.2(5) . . ?
B9 B12 B8 60.6(4) . . ?
B7 B12 B10 108.2(5) . . ?
B11 B12 B10 60.6(4) . . ?
B9 B12 B10 60.0(4) . . ?
B8 B12 B10 108.6(5) . . ?
C11 B13 C1 113.0(4) . . ?
C11 B13 Br2 108.9(3) . . ?
C1 B13 Br2 110.1(3) . . ?
C11 B13 Br1 111.8(3) . . ?
C1 B13 Br1 108.1(3) . . ?
Br2 B13 Br1 104.7(2) . . ?
C42 O2 C45 105.6(13) . . ?
C38 O1 C41 111.9(15) . . ?

_refine_diff_density_max         1.205
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.133



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_8
_database_code_depnum_ccdc_archive 'CCDC 2102178'
loop_
_audit_author_name
_audit_author_address
'Hoi-Shan Chan'
;The Chinese University of Hong Kong
Hong Kong
;
_audit_update_record             
;
2021-08-09 deposited with the CCDC.	2021-09-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C2.92 H4.22 B0.89 Br0.08 N0.16 O0.08'
_chemical_formula_weight         59.00

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   48.4310(19)
_cell_length_b                   48.4310(19)
_cell_length_c                   10.5838(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     21499(2)
_cell_formula_units_Z            222
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    3476
_cell_measurement_theta_min      15
_cell_measurement_theta_max      15

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.012
_exptl_crystal_F_000             6840
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.887
_shelx_estimated_absorpt_T_min   0.718
_shelx_estimated_absorpt_T_max   0.843
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6488
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER D8VENTURE DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            74114
_diffrn_reflns_av_unetI/netI     0.0530
_diffrn_reflns_av_R_equivalents  0.1010
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_h_max       58
_diffrn_reflns_limit_k_min       -58
_diffrn_reflns_limit_k_max       58
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.225
_diffrn_reflns_theta_max         25.248
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8659
_reflns_number_gt                6232
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_cell_refinement       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_data_reduction        'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'BRUKER SHELXTL'
_computing_publication_material  'BRUKER SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0518P)²+23.8000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8659
_refine_ls_number_parameters     460
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0706
_refine_ls_R_factor_gt           0.0428
_refine_ls_wR_factor_ref         0.1117
_refine_ls_wR_factor_gt          0.1008
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.40020(2) 0.25342(2) 0.02627(3) 0.03480(10) Uani 1 1 d . . . . .
O1 O 0.40390(4) 0.29809(4) 0.21426(16) 0.0294(4) Uani 1 1 d . . . . .
N1 N 0.44035(5) 0.24630(5) 0.30035(18) 0.0254(5) Uani 1 1 d . . . . .
N2 N 0.39807(5) 0.24639(5) 0.36425(18) 0.0236(5) Uani 1 1 d . . . . .
C1 C 0.45580(6) 0.31636(6) 0.1172(2) 0.0241(6) Uani 1 1 d . . . . .
C2 C 0.44987(6) 0.34622(6) 0.1549(2) 0.0251(6) Uani 1 1 d . . . . .
C11 C 0.42322(6) 0.26131(6) 0.2837(2) 0.0234(5) Uani 1 1 d . . . . .
C12 C 0.42502(7) 0.22151(6) 0.3857(2) 0.0311(6) Uani 1 1 d . . . . .
H12A H 0.431820 0.207051 0.411201 0.037 Uiso 1 1 calc R U . . .
C13 C 0.39907(7) 0.22162(6) 0.4252(2) 0.0315(6) Uani 1 1 d . . . . .
H13A H 0.383953 0.207320 0.484502 0.038 Uiso 1 1 calc R U . . .
C14 C 0.47248(6) 0.25546(6) 0.2586(3) 0.0300(6) Uani 1 1 d . . . . .
C15 C 0.49769(7) 0.27539(7) 0.3399(3) 0.0391(7) Uani 1 1 d . . . . .
C16 C 0.52803(8) 0.28183(8) 0.3047(4) 0.0537(9) Uani 1 1 d . . . . .
H16A H 0.545786 0.295239 0.356362 0.064 Uiso 1 1 calc R U . . .
C17 C 0.53270(8) 0.26904(9) 0.1958(4) 0.0611(10) Uani 1 1 d . . . . .
H17A H 0.553633 0.273842 0.173347 0.073 Uiso 1 1 calc R U . . .
C18 C 0.50754(8) 0.24950(8) 0.1196(3) 0.0517(9) Uani 1 1 d . . . . .
H18A H 0.511415 0.241316 0.044288 0.062 Uiso 1 1 calc R U . . .
C19 C 0.47641(7) 0.24136(7) 0.1502(3) 0.0353(7) Uani 1 1 d . . . . .
C20 C 0.49298(8) 0.28870(7) 0.4629(3) 0.0440(8) Uani 1 1 d . . . . .
H20A H 0.472261 0.288500 0.457588 0.053 Uiso 1 1 calc R U . . .
C21 C 0.51942(8) 0.32306(7) 0.4884(3) 0.0592(10) Uani 1 1 d . . . . .
H21A H 0.515196 0.330405 0.568532 0.089 Uiso 1 1 calc R U . . .
H21B H 0.540014 0.323863 0.493234 0.089 Uiso 1 1 calc R U . . .
H21C H 0.519948 0.336885 0.419684 0.089 Uiso 1 1 calc R U . . .
C22 C 0.49108(10) 0.26759(8) 0.5756(3) 0.0618(10) Uani 1 1 d . . . . .
H22A H 0.488048 0.276542 0.653949 0.093 Uiso 1 1 calc R U . . .
H22B H 0.473079 0.245968 0.563495 0.093 Uiso 1 1 calc R U . . .
H22C H 0.510910 0.266871 0.580938 0.093 Uiso 1 1 calc R U . . .
C23 C 0.44893(7) 0.21660(7) 0.0730(3) 0.0368(7) Uani 1 1 d . . . . .
H23A H 0.429218 0.216789 0.099585 0.044 Uiso 1 1 calc R U . . .
C24 C 0.45334(9) 0.22333(9) -0.0693(3) 0.0544(9) Uani 1 1 d . . . . .
H24A H 0.434917 0.206607 -0.114732 0.082 Uiso 1 1 calc R U . . .
H24B H 0.455167 0.244058 -0.086665 0.082 Uiso 1 1 calc R U . . .
H24C H 0.472764 0.223634 -0.097584 0.082 Uiso 1 1 calc R U . . .
C25 C 0.44406(8) 0.18349(7) 0.1016(3) 0.0486(8) Uani 1 1 d . . . . .
H25A H 0.426216 0.167511 0.051295 0.073 Uiso 1 1 calc R U . . .
H25B H 0.463492 0.182992 0.080168 0.073 Uiso 1 1 calc R U . . .
H25C H 0.439351 0.178762 0.191631 0.073 Uiso 1 1 calc R U . . .
C26 C 0.37343(6) 0.25382(6) 0.4001(2) 0.0275(6) Uani 1 1 d . . . . .
C27 C 0.38113(7) 0.27760(7) 0.4916(2) 0.0356(7) Uani 1 1 d . . . . .
C28 C 0.35595(9) 0.28102(8) 0.5362(3) 0.0479(8) Uani 1 1 d . . . . .
H28A H 0.360148 0.297111 0.596871 0.058 Uiso 1 1 calc R U . . .
C29 C 0.32536(9) 0.26188(8) 0.4952(3) 0.0555(9) Uani 1 1 d . . . . .
H29A H 0.308630 0.264390 0.529648 0.067 Uiso 1 1 calc R U . . .
C30 C 0.31863(8) 0.23916(8) 0.4052(3) 0.0461(8) Uani 1 1 d . . . . .
H30A H 0.297275 0.226251 0.377092 0.055 Uiso 1 1 calc R U . . .
C31 C 0.34271(7) 0.23456(6) 0.3534(3) 0.0325(6) Uani 1 1 d . . . . .
C32 C 0.41452(8) 0.29792(7) 0.5438(3) 0.0441(8) Uani 1 1 d . . . . .
H32A H 0.429819 0.300479 0.475119 0.053 Uiso 1 1 calc R U . . .
C33 C 0.42220(9) 0.33165(8) 0.5843(3) 0.0613(10) Uani 1 1 d . . . . .
H33A H 0.444040 0.343444 0.616993 0.092 Uiso 1 1 calc R U . . .
H33B H 0.420169 0.342956 0.511300 0.092 Uiso 1 1 calc R U . . .
H33C H 0.407265 0.329973 0.650422 0.092 Uiso 1 1 calc R U . . .
C34 C 0.42075(10) 0.28169(9) 0.6551(3) 0.0633(10) Uani 1 1 d . . . . .
H34A H 0.442481 0.295421 0.686469 0.095 Uiso 1 1 calc R U . . .
H34B H 0.405462 0.277958 0.722783 0.095 Uiso 1 1 calc R U . . .
H34C H 0.418297 0.261267 0.627421 0.095 Uiso 1 1 calc R U . . .
C35 C 0.33456(7) 0.20952(6) 0.2526(3) 0.0357(7) Uani 1 1 d . . . . .
H35A H 0.354955 0.211646 0.220560 0.043 Uiso 1 1 calc R U . . .
C36 C 0.31749(8) 0.21490(8) 0.1407(3) 0.0539(9) Uani 1 1 d . . . . .
H36A H 0.312425 0.198452 0.076567 0.081 Uiso 1 1 calc R U . . .
H36B H 0.297753 0.213684 0.170467 0.081 Uiso 1 1 calc R U . . .
H36C H 0.331436 0.235975 0.103957 0.081 Uiso 1 1 calc R U . . .
C37 C 0.31425(8) 0.17576(7) 0.3060(3) 0.0503(8) Uani 1 1 d . . . . .
H37A H 0.309386 0.160124 0.238519 0.076 Uiso 1 1 calc R U . . .
H37B H 0.326059 0.172279 0.373399 0.076 Uiso 1 1 calc R U . . .
H37C H 0.294338 0.173290 0.340220 0.076 Uiso 1 1 calc R U . . .
C38 C 0.41878(6) 0.33138(6) 0.2326(2) 0.0269(6) Uani 1 1 d . . . . .
H38A H 0.424781 0.335774 0.323784 0.032 Uiso 1 1 calc R U . . .
C39 C 0.39650(6) 0.34362(6) 0.2036(2) 0.0259(6) Uani 1 1 d . . . . .
C40 C 0.36677(6) 0.32443(7) 0.1521(2) 0.0317(6) Uani 1 1 d . . . . .
H40A H 0.360169 0.302904 0.131618 0.038 Uiso 1 1 calc R U . . .
C41 C 0.34631(7) 0.33628(8) 0.1298(3) 0.0410(7) Uani 1 1 d . . . . .
H41A H 0.325829 0.322955 0.094164 0.049 Uiso 1 1 calc R U . . .
C42 C 0.35602(8) 0.36761(8) 0.1601(3) 0.0423(8) Uani 1 1 d . . . . .
H42A H 0.342088 0.375751 0.145051 0.051 Uiso 1 1 calc R U . . .
C43 C 0.38552(8) 0.38704(7) 0.2114(3) 0.0419(8) Uani 1 1 d . . . . .
H43A H 0.392082 0.408596 0.231151 0.050 Uiso 1 1 calc R U . . .
C44 C 0.40564(7) 0.37510(7) 0.2343(3) 0.0354(7) Uani 1 1 d . . . . .
H44A H 0.425945 0.388452 0.271256 0.042 Uiso 1 1 calc R U . . .
B3 B 0.44435(7) 0.33410(7) 0.0005(3) 0.0263(7) Uani 1 1 d . . . . .
H3 H 0.420858 0.321734 -0.049750 0.032 Uiso 1 1 calc R U . . .
B4 B 0.47444(7) 0.32409(8) -0.0273(3) 0.0332(7) Uani 1 1 d . . . . .
H4 H 0.470891 0.305140 -0.096677 0.040 Uiso 1 1 calc R U . . .
B5 B 0.49612(7) 0.32971(8) 0.1152(3) 0.0321(7) Uani 1 1 d . . . . .
H5 H 0.506894 0.314556 0.138271 0.039 Uiso 1 1 calc R U . . .
B6 B 0.47917(7) 0.34273(7) 0.2325(3) 0.0293(7) Uani 1 1 d . . . . .
H6 H 0.478400 0.335961 0.334211 0.035 Uiso 1 1 calc R U . . .
B7 B 0.46285(7) 0.37504(7) 0.0427(3) 0.0306(7) Uani 1 1 d . . . . .
H7 H 0.451620 0.389789 0.019499 0.037 Uiso 1 1 calc R U . . .
B8 B 0.47995(8) 0.36200(8) -0.0747(3) 0.0361(8) Uani 1 1 d . . . . .
H8 H 0.480368 0.368329 -0.176764 0.043 Uiso 1 1 calc R U . . .
B9 B 0.51208(8) 0.35969(8) -0.0043(3) 0.0392(8) Uani 1 1 d . . . . .
H9 H 0.533731 0.364640 -0.060108 0.047 Uiso 1 1 calc R U . . .
B10 B 0.51476(8) 0.37084(8) 0.1585(3) 0.0375(8) Uani 1 1 d . . . . .
H10 H 0.537987 0.383005 0.210646 0.045 Uiso 1 1 calc R U . . .
B11 B 0.48396(8) 0.38025(8) 0.1865(3) 0.0341(8) Uani 1 1 d . . . . .
H11 H 0.486394 0.398369 0.258121 0.041 Uiso 1 1 calc R U . . .
B12 B 0.50483(8) 0.39093(8) 0.0404(3) 0.0384(8) Uani 1 1 d . . . . .
H12 H 0.521694 0.416400 0.014797 0.046 Uiso 1 1 calc R U . . .
B13 B 0.42356(7) 0.28555(7) 0.1734(3) 0.0244(6) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 B13 2.089(3) . ?
O1 C38 1.413(3) . ?
O1 B13 1.428(3) . ?
N1 C11 1.361(3) . ?
N1 C12 1.384(3) . ?
N1 C14 1.457(3) . ?
N2 C11 1.361(3) . ?
N2 C13 1.384(3) . ?
N2 C26 1.459(3) . ?
C1 B13 1.640(4) . ?
C1 C2 1.658(3) . ?
C1 B4 1.719(4) . ?
C1 B6 1.719(4) . ?
C1 B5 1.723(4) . ?
C1 B3 1.746(4) . ?
C2 C38 1.542(3) . ?
C2 B11 1.683(4) . ?
C2 B7 1.696(4) . ?
C2 B3 1.712(4) . ?
C2 B6 1.720(4) . ?
C11 B13 1.650(4) . ?
C12 C13 1.327(4) . ?
C12 H12A 0.9500 . ?
C13 H13A 0.9500 . ?
C14 C19 1.396(4) . ?
C14 C15 1.409(4) . ?
C15 C16 1.392(4) . ?
C15 C20 1.520(4) . ?
C16 C17 1.379(5) . ?
C16 H16A 0.9500 . ?
C17 C18 1.370(5) . ?
C17 H17A 0.9500 . ?
C18 C19 1.392(4) . ?
C18 H18A 0.9500 . ?
C19 C23 1.510(4) . ?
C20 C21 1.533(4) . ?
C20 C22 1.543(4) . ?
C20 H20A 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C25 1.529(4) . ?
C23 C24 1.534(4) . ?
C23 H23A 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C31 1.393(4) . ?
C26 C27 1.404(4) . ?
C27 C28 1.393(4) . ?
C27 C32 1.516(4) . ?
C28 C29 1.367(5) . ?
C28 H28A 0.9500 . ?
C29 C30 1.366(5) . ?
C29 H29A 0.9500 . ?
C30 C31 1.403(4) . ?
C30 H30A 0.9500 . ?
C31 C35 1.512(4) . ?
C32 C34 1.528(4) . ?
C32 C33 1.544(4) . ?
C32 H32A 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C37 1.534(4) . ?
C35 C36 1.538(4) . ?
C35 H35A 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.500(3) . ?
C38 H38A 1.0000 . ?
C39 C40 1.377(4) . ?
C39 C44 1.396(4) . ?
C40 C41 1.391(4) . ?
C40 H40A 0.9500 . ?
C41 C42 1.383(4) . ?
C41 H41A 0.9500 . ?
C42 C43 1.370(4) . ?
C42 H42A 0.9500 . ?
C43 C44 1.381(4) . ?
C43 H43A 0.9500 . ?
C44 H44A 0.9500 . ?
B3 B8 1.761(4) . ?
B3 B4 1.775(4) . ?
B3 B7 1.777(4) . ?
B3 H3 1.1200 . ?
B4 B5 1.778(4) . ?
B4 B8 1.790(5) . ?
B4 B9 1.792(5) . ?
B4 H4 1.1200 . ?
B5 B6 1.770(4) . ?
B5 B9 1.783(4) . ?
B5 B10 1.787(5) . ?
B5 H5 1.1200 . ?
B6 B10 1.758(4) . ?
B6 B11 1.781(4) . ?
B6 H6 1.1200 . ?
B7 B8 1.775(5) . ?
B7 B12 1.778(5) . ?
B7 B11 1.780(4) . ?
B7 H7 1.1200 . ?
B8 B9 1.779(5) . ?
B8 B12 1.792(5) . ?
B8 H8 1.1200 . ?
B9 B12 1.780(5) . ?
B9 B10 1.791(5) . ?
B9 H9 1.1200 . ?
B10 B11 1.789(5) . ?
B10 B12 1.791(4) . ?
B10 H10 1.1200 . ?
B11 B12 1.778(5) . ?
B11 H11 1.1200 . ?
B12 H12 1.1200 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C38 O1 B13 117.31(19) . . ?
C11 N1 C12 110.0(2) . . ?
C11 N1 C14 129.9(2) . . ?
C12 N1 C14 119.4(2) . . ?
C11 N2 C13 110.0(2) . . ?
C11 N2 C26 131.1(2) . . ?
C13 N2 C26 118.7(2) . . ?
B13 C1 C2 101.84(19) . . ?
B13 C1 B4 132.7(2) . . ?
C2 C1 B4 108.99(19) . . ?
B13 C1 B6 113.1(2) . . ?
C2 C1 B6 61.20(15) . . ?
B4 C1 B6 113.0(2) . . ?
B13 C1 B5 137.0(2) . . ?
C2 C1 B5 109.5(2) . . ?
B4 C1 B5 62.22(17) . . ?
B6 C1 B5 61.86(17) . . ?
B13 C1 B3 108.2(2) . . ?
C2 C1 B3 60.35(15) . . ?
B4 C1 B3 61.61(16) . . ?
B6 C1 B3 112.97(19) . . ?
B5 C1 B3 112.7(2) . . ?
C38 C2 C1 106.06(19) . . ?
C38 C2 B11 127.0(2) . . ?
C1 C2 B11 112.9(2) . . ?
C38 C2 B7 129.1(2) . . ?
C1 C2 B7 113.2(2) . . ?
B11 C2 B7 63.58(17) . . ?
C38 C2 B3 113.6(2) . . ?
C1 C2 B3 62.38(15) . . ?
B11 C2 B3 115.7(2) . . ?
B7 C2 B3 62.84(16) . . ?
C38 C2 B6 111.2(2) . . ?
C1 C2 B6 61.18(16) . . ?
B11 C2 B6 63.10(17) . . ?
B7 C2 B6 115.5(2) . . ?
B3 C2 B6 114.7(2) . . ?
N1 C11 N2 105.0(2) . . ?
N1 C11 B13 132.8(2) . . ?
N2 C11 B13 120.6(2) . . ?
C13 C12 N1 107.5(2) . . ?
C13 C12 H12A 126.3 . . ?
N1 C12 H12A 126.3 . . ?
C12 C13 N2 107.5(2) . . ?
C12 C13 H13A 126.3 . . ?
N2 C13 H13A 126.3 . . ?
C19 C14 C15 123.6(3) . . ?
C19 C14 N1 119.1(2) . . ?
C15 C14 N1 116.8(2) . . ?
C16 C15 C14 116.5(3) . . ?
C16 C15 C20 120.0(3) . . ?
C14 C15 C20 123.5(3) . . ?
C17 C16 C15 121.0(3) . . ?
C17 C16 H16A 119.5 . . ?
C15 C16 H16A 119.5 . . ?
C18 C17 C16 120.8(3) . . ?
C18 C17 H17A 119.6 . . ?
C16 C17 H17A 119.6 . . ?
C17 C18 C19 121.5(3) . . ?
C17 C18 H18A 119.3 . . ?
C19 C18 H18A 119.3 . . ?
C18 C19 C14 116.5(3) . . ?
C18 C19 C23 119.9(3) . . ?
C14 C19 C23 123.5(2) . . ?
C15 C20 C21 113.0(3) . . ?
C15 C20 C22 110.7(2) . . ?
C21 C20 C22 108.9(3) . . ?
C15 C20 H20A 108.1 . . ?
C21 C20 H20A 108.1 . . ?
C22 C20 H20A 108.1 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 C25 109.8(2) . . ?
C19 C23 C24 112.9(3) . . ?
C25 C23 C24 110.5(2) . . ?
C19 C23 H23A 107.8 . . ?
C25 C23 H23A 107.8 . . ?
C24 C23 H23A 107.8 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C31 C26 C27 123.4(3) . . ?
C31 C26 N2 118.3(2) . . ?
C27 C26 N2 117.8(2) . . ?
C28 C27 C26 116.2(3) . . ?
C28 C27 C32 120.8(3) . . ?
C26 C27 C32 122.9(3) . . ?
C29 C28 C27 121.9(3) . . ?
C29 C28 H28A 119.1 . . ?
C27 C28 H28A 119.1 . . ?
C30 C29 C28 120.6(3) . . ?
C30 C29 H29A 119.7 . . ?
C28 C29 H29A 119.7 . . ?
C29 C30 C31 121.2(3) . . ?
C29 C30 H30A 119.4 . . ?
C31 C30 H30A 119.4 . . ?
C26 C31 C30 116.7(3) . . ?
C26 C31 C35 123.4(2) . . ?
C30 C31 C35 119.9(3) . . ?
C27 C32 C34 111.6(3) . . ?
C27 C32 C33 113.7(3) . . ?
C34 C32 C33 109.0(3) . . ?
C27 C32 H32A 107.4 . . ?
C34 C32 H32A 107.4 . . ?
C33 C32 H32A 107.4 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C31 C35 C37 111.5(2) . . ?
C31 C35 C36 110.7(2) . . ?
C37 C35 C36 110.6(2) . . ?
C31 C35 H35A 108.0 . . ?
C37 C35 H35A 108.0 . . ?
C36 C35 H35A 108.0 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O1 C38 C39 111.5(2) . . ?
O1 C38 C2 106.31(19) . . ?
C39 C38 C2 115.8(2) . . ?
O1 C38 H38A 107.7 . . ?
C39 C38 H38A 107.7 . . ?
C2 C38 H38A 107.7 . . ?
C40 C39 C44 118.9(2) . . ?
C40 C39 C38 122.0(2) . . ?
C44 C39 C38 119.1(2) . . ?
C39 C40 C41 120.6(3) . . ?
C39 C40 H40A 119.7 . . ?
C41 C40 H40A 119.7 . . ?
C42 C41 C40 119.4(3) . . ?
C42 C41 H41A 120.3 . . ?
C40 C41 H41A 120.3 . . ?
C43 C42 C41 120.8(3) . . ?
C43 C42 H42A 119.6 . . ?
C41 C42 H42A 119.6 . . ?
C42 C43 C44 119.6(3) . . ?
C42 C43 H43A 120.2 . . ?
C44 C43 H43A 120.2 . . ?
C43 C44 C39 120.8(3) . . ?
C43 C44 H44A 119.6 . . ?
C39 C44 H44A 119.6 . . ?
C2 B3 C1 57.28(14) . . ?
C2 B3 B8 104.1(2) . . ?
C1 B3 B8 105.5(2) . . ?
C2 B3 B4 104.1(2) . . ?
C1 B3 B4 58.45(16) . . ?
B8 B3 B4 60.83(18) . . ?
C2 B3 B7 58.14(15) . . ?
C1 B3 B7 105.3(2) . . ?
B8 B3 B7 60.23(18) . . ?
B4 B3 B7 108.8(2) . . ?
C2 B3 H3 125.4 . . ?
C1 B3 H3 124.1 . . ?
B8 B3 H3 122.6 . . ?
B4 B3 H3 121.9 . . ?
B7 B3 H3 121.8 . . ?
C1 B4 B3 59.94(15) . . ?
C1 B4 B5 59.01(16) . . ?
B3 B4 B5 108.7(2) . . ?
C1 B4 B8 105.4(2) . . ?
B3 B4 B8 59.22(17) . . ?
B5 B4 B8 107.9(2) . . ?
C1 B4 B9 105.1(2) . . ?
B3 B4 B9 107.1(2) . . ?
B5 B4 B9 59.93(18) . . ?
B8 B4 B9 59.56(18) . . ?
C1 B4 H4 123.8 . . ?
B3 B4 H4 121.5 . . ?
B5 B4 H4 121.2 . . ?
B8 B4 H4 122.7 . . ?
B9 B4 H4 122.9 . . ?
C1 B5 B6 58.97(16) . . ?
C1 B5 B4 58.78(16) . . ?
B6 B5 B4 107.8(2) . . ?
C1 B5 B9 105.3(2) . . ?
B6 B5 B9 107.3(2) . . ?
B4 B5 B9 60.42(18) . . ?
C1 B5 B10 105.1(2) . . ?
B6 B5 B10 59.25(18) . . ?
B4 B5 B10 108.6(2) . . ?
B9 B5 B10 60.20(19) . . ?
C1 B5 H5 124.3 . . ?
B6 B5 H5 122.1 . . ?
B4 B5 H5 121.2 . . ?
B9 B5 H5 122.3 . . ?
B10 B5 H5 122.2 . . ?
C1 B6 C2 57.63(15) . . ?
C1 B6 B10 106.6(2) . . ?
C2 B6 B10 104.4(2) . . ?
C1 B6 B5 59.17(16) . . ?
C2 B6 B5 104.6(2) . . ?
B10 B6 B5 60.88(19) . . ?
C1 B6 B11 105.4(2) . . ?
C2 B6 B11 57.45(16) . . ?
B10 B6 B11 60.72(18) . . ?
B5 B6 B11 108.9(2) . . ?
C1 B6 H6 123.5 . . ?
C2 B6 H6 125.4 . . ?
B10 B6 H6 122.1 . . ?
B5 B6 H6 121.6 . . ?
B11 B6 H6 122.0 . . ?
C2 B7 B8 104.1(2) . . ?
C2 B7 B3 59.01(15) . . ?
B8 B7 B3 59.44(17) . . ?
C2 B7 B12 103.8(2) . . ?
B8 B7 B12 60.56(19) . . ?
B3 B7 B12 108.0(2) . . ?
C2 B7 B11 57.85(16) . . ?
B8 B7 B11 108.2(2) . . ?
B3 B7 B11 107.8(2) . . ?
B12 B7 B11 59.93(18) . . ?
C2 B7 H7 125.4 . . ?
B8 B7 H7 122.4 . . ?
B3 B7 H7 121.5 . . ?
B12 B7 H7 122.4 . . ?
B11 B7 H7 121.6 . . ?
B3 B8 B7 60.33(17) . . ?
B3 B8 B9 108.3(2) . . ?
B7 B8 B9 107.9(2) . . ?
B3 B8 B4 59.95(17) . . ?
B7 B8 B4 108.1(2) . . ?
B9 B8 B4 60.29(18) . . ?
B3 B8 B12 108.1(2) . . ?
B7 B8 B12 59.80(18) . . ?
B9 B8 B12 59.79(19) . . ?
B4 B8 B12 108.0(2) . . ?
B3 B8 H8 121.5 . . ?
B7 B8 H8 121.7 . . ?
B9 B8 H8 121.7 . . ?
B4 B8 H8 121.6 . . ?
B12 B8 H8 121.9 . . ?
B8 B9 B12 60.47(19) . . ?
B8 B9 B5 108.1(2) . . ?
B12 B9 B5 108.3(2) . . ?
B8 B9 B10 108.5(2) . . ?
B12 B9 B10 60.22(19) . . ?
B5 B9 B10 60.01(18) . . ?
B8 B9 B4 60.16(18) . . ?
B12 B9 B4 108.4(2) . . ?
B5 B9 B4 59.65(17) . . ?
B10 B9 B4 107.8(2) . . ?
B8 B9 H9 121.3 . . ?
B12 B9 H9 121.3 . . ?
B5 B9 H9 121.8 . . ?
B10 B9 H9 121.6 . . ?
B4 B9 H9 121.8 . . ?
B6 B10 B5 59.87(17) . . ?
B6 B10 B11 60.26(18) . . ?
B5 B10 B11 107.8(2) . . ?
B6 B10 B9 107.5(2) . . ?
B5 B10 B9 59.79(18) . . ?
B11 B10 B9 107.0(2) . . ?
B6 B10 B12 107.8(2) . . ?
B5 B10 B12 107.6(2) . . ?
B11 B10 B12 59.54(18) . . ?
B9 B10 B12 59.59(19) . . ?
B6 B10 H10 121.7 . . ?
B5 B10 H10 121.8 . . ?
B11 B10 H10 122.0 . . ?
B9 B10 H10 122.3 . . ?
B12 B10 H10 122.0 . . ?
C2 B11 B12 104.4(2) . . ?
C2 B11 B7 58.57(16) . . ?
B12 B11 B7 59.98(18) . . ?
C2 B11 B6 59.45(16) . . ?
B12 B11 B6 107.4(2) . . ?
B7 B11 B6 108.5(2) . . ?
C2 B11 B10 104.6(2) . . ?
B12 B11 B10 60.29(19) . . ?
B7 B11 B10 108.4(2) . . ?
B6 B11 B10 59.02(17) . . ?
C2 B11 H11 124.7 . . ?
B12 B11 H11 122.6 . . ?
B7 B11 H11 121.2 . . ?
B6 B11 H11 121.6 . . ?
B10 B11 H11 122.5 . . ?
B11 B12 B7 60.09(18) . . ?
B11 B12 B9 108.0(2) . . ?
B7 B12 B9 107.7(2) . . ?
B11 B12 B8 107.6(2) . . ?
B7 B12 B8 59.63(18) . . ?
B9 B12 B8 59.75(19) . . ?
B11 B12 B10 60.17(18) . . ?
B7 B12 B10 108.3(2) . . ?
B9 B12 B10 60.19(19) . . ?
B8 B12 B10 107.9(2) . . ?
B11 B12 H12 121.8 . . ?
B7 B12 H12 121.7 . . ?
B9 B12 H12 121.8 . . ?
B8 B12 H12 122.1 . . ?
B10 B12 H12 121.4 . . ?
O1 B13 C1 104.9(2) . . ?
O1 B13 C11 108.4(2) . . ?
C1 B13 C11 124.8(2) . . ?
O1 B13 Br1 108.34(18) . . ?
C1 B13 Br1 108.80(17) . . ?
C11 B13 Br1 100.87(16) . . ?

_refine_diff_density_max         0.323
_refine_diff_density_min         -0.469
_refine_diff_density_rms         0.051




####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 2102173'
loop_
_audit_author_name
_audit_author_address
'Hoi-Shan Chan'
;The Chinese University of Hong Kong
Hong Kong
;
_audit_update_record             
;
2021-08-09 deposited with the CCDC.	2021-09-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H54 B11 Br N2 O'
_chemical_formula_weight         693.60

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.5811(11)
_cell_length_b                   15.3609(14)
_cell_length_c                   19.8877(18)
_cell_angle_alpha                90
_cell_angle_beta                 90.937(3)
_cell_angle_gamma                90
_cell_volume                     3842.9(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    230
_cell_measurement_theta_min      15
_cell_measurement_theta_max      15

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_F_000             1456
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.099
_shelx_estimated_absorpt_T_min   0.668
_shelx_estimated_absorpt_T_max   0.810
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5508
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER D8VENTURE DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            104299
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_av_R_equivalents  0.0920
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.843
_diffrn_reflns_theta_max         25.250
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6938
_reflns_number_gt                5729
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_cell_refinement       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_data_reduction        'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'BRUKER SHELXTL'
_computing_publication_material  'BRUKER SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0988P)²+1.9255P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6938
_refine_ls_number_parameters     433
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0529
_refine_ls_wR_factor_ref         0.1550
_refine_ls_wR_factor_gt          0.1410
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.71753(2) 0.83577(2) 0.18973(2) 0.04231(14) Uani 1 1 d . . . . .
O1 O 0.5813(2) 0.4579(2) 0.41959(14) 0.0787(8) Uani 1 1 d . . . . .
N1 N 0.55795(16) 0.63881(15) 0.26083(11) 0.0311(5) Uani 1 1 d . . . . .
N2 N 0.70355(16) 0.61842(14) 0.20816(11) 0.0316(5) Uani 1 1 d . . . . .
C1 C 0.4772(2) 0.79371(18) 0.14943(14) 0.0344(6) Uani 1 1 d . . . . .
C2 C 0.5424(2) 0.75681(19) 0.08845(14) 0.0352(6) Uani 1 1 d . . . . .
C11 C 0.6163(2) 0.67015(16) 0.20962(13) 0.0286(6) Uani 1 1 d . . . . .
C12 C 0.4550(2) 0.66836(18) 0.28468(14) 0.0331(6) Uani 1 1 d . . . . .
C13 C 0.4490(2) 0.7467(2) 0.31957(14) 0.0383(6) Uani 1 1 d . . . . .
C14 C 0.3501(3) 0.7698(2) 0.34401(17) 0.0512(8) Uani 1 1 d . . . . .
H14A H 0.3426 0.8224 0.3665 0.061 Uiso 1 1 calc R U . . .
C15 C 0.2626(3) 0.7162(3) 0.33564(18) 0.0575(9) Uani 1 1 d . . . . .
H15A H 0.1971 0.7330 0.3523 0.069 Uiso 1 1 calc R U . . .
C16 C 0.2724(2) 0.6388(3) 0.30302(16) 0.0511(8) Uani 1 1 d . . . . .
H16A H 0.2132 0.6028 0.2988 0.061 Uiso 1 1 calc R U . . .
C17 C 0.3680(2) 0.6118(2) 0.27575(14) 0.0394(7) Uani 1 1 d . . . . .
C18 C 0.5454(3) 0.8015(2) 0.33658(16) 0.0455(7) Uani 1 1 d . . . . .
H18A H 0.6021 0.7847 0.3060 0.055 Uiso 1 1 calc R U . . .
C19 C 0.5260(4) 0.8984(3) 0.3276(3) 0.0804(13) Uani 1 1 d . . . . .
H19A H 0.5896 0.9298 0.3391 0.121 Uiso 1 1 calc R U . . .
H19B H 0.5063 0.9100 0.2816 0.121 Uiso 1 1 calc R U . . .
H19C H 0.4696 0.9165 0.3564 0.121 Uiso 1 1 calc R U . . .
C20 C 0.5833(4) 0.7807(4) 0.4084(2) 0.0921(16) Uani 1 1 d . . . . .
H20A H 0.6446 0.8154 0.4194 0.138 Uiso 1 1 calc R U . . .
H20B H 0.5275 0.7935 0.4393 0.138 Uiso 1 1 calc R U . . .
H20C H 0.6016 0.7201 0.4115 0.138 Uiso 1 1 calc R U . . .
C21 C 0.3738(3) 0.5241(2) 0.24121(17) 0.0497(8) Uani 1 1 d . . . . .
H21A H 0.4416 0.5209 0.2177 0.060 Uiso 1 1 calc R U . . .
C22 C 0.2839(3) 0.5116(3) 0.1891(2) 0.0725(12) Uani 1 1 d . . . . .
H22A H 0.2905 0.4554 0.1684 0.109 Uiso 1 1 calc R U . . .
H22B H 0.2165 0.5156 0.2109 0.109 Uiso 1 1 calc R U . . .
H22C H 0.2883 0.5560 0.1553 0.109 Uiso 1 1 calc R U . . .
C23 C 0.3714(3) 0.4503(2) 0.2928(2) 0.0653(10) Uani 1 1 d . . . . .
H23A H 0.3751 0.3953 0.2700 0.098 Uiso 1 1 calc R U . . .
H23B H 0.4309 0.4559 0.3233 0.098 Uiso 1 1 calc R U . . .
H23C H 0.3065 0.4533 0.3175 0.098 Uiso 1 1 calc R U . . .
C24 C 0.6081(2) 0.56891(19) 0.29054(15) 0.0399(7) Uani 1 1 d . . . . .
H24A H 0.5838 0.5367 0.3268 0.048 Uiso 1 1 calc R U . . .
C25 C 0.6982(2) 0.55592(18) 0.25769(15) 0.0406(7) Uani 1 1 d . . . . .
H25A H 0.7482 0.5127 0.2665 0.049 Uiso 1 1 calc R U . . .
C26 C 0.7986(2) 0.62648(19) 0.16763(14) 0.0359(6) Uani 1 1 d . . . . .
C27 C 0.7957(3) 0.5989(2) 0.10116(16) 0.0478(8) Uani 1 1 d . . . . .
C28 C 0.8910(3) 0.6032(3) 0.06668(19) 0.0697(11) Uani 1 1 d . . . . .
H28A H 0.8923 0.5863 0.0218 0.084 Uiso 1 1 calc R U . . .
C29 C 0.9826(3) 0.6315(3) 0.0971(2) 0.0748(12) Uani 1 1 d . . . . .
H29A H 1.0450 0.6339 0.0727 0.090 Uiso 1 1 calc R U . . .
C30 C 0.9834(3) 0.6563(2) 0.1624(2) 0.0623(10) Uani 1 1 d . . . . .
H30A H 1.0469 0.6748 0.1823 0.075 Uiso 1 1 calc R U . . .
C31 C 0.8916(2) 0.65468(19) 0.20054(17) 0.0424(7) Uani 1 1 d . . . . .
C32 C 0.6945(3) 0.5609(3) 0.06906(18) 0.0652(11) Uani 1 1 d . . . . .
H32A H 0.6346 0.5960 0.0844 0.078 Uiso 1 1 calc R U . . .
C33 C 0.6941(4) 0.5647(5) -0.0076(2) 0.115(2) Uani 1 1 d . . . . .
H33A H 0.7055 0.6236 -0.0218 0.173 Uiso 1 1 calc R U . . .
H33B H 0.7497 0.5283 -0.0243 0.173 Uiso 1 1 calc R U . . .
H33C H 0.6267 0.5447 -0.0248 0.173 Uiso 1 1 calc R U . . .
C34 C 0.6764(4) 0.4676(3) 0.0932(3) 0.109(2) Uani 1 1 d . . . . .
H34A H 0.6769 0.4664 0.1414 0.163 Uiso 1 1 calc R U . . .
H34B H 0.6089 0.4471 0.0764 0.163 Uiso 1 1 calc R U . . .
H34C H 0.7319 0.4307 0.0768 0.163 Uiso 1 1 calc R U . . .
C35 C 0.8975(3) 0.6789(2) 0.27469(18) 0.0500(8) Uani 1 1 d . . . . .
H35A H 0.8246 0.6853 0.2906 0.060 Uiso 1 1 calc R U . . .
C36 C 0.9557(3) 0.7654(3) 0.2872(3) 0.0785(13) Uani 1 1 d . . . . .
H36A H 0.9573 0.7778 0.3346 0.118 Uiso 1 1 calc R U . . .
H36B H 1.0271 0.7612 0.2712 0.118 Uiso 1 1 calc R U . . .
H36C H 0.9191 0.8114 0.2638 0.118 Uiso 1 1 calc R U . . .
C37 C 0.9507(3) 0.6063(3) 0.3152(2) 0.0680(11) Uani 1 1 d . . . . .
H37A H 0.9539 0.6224 0.3619 0.102 Uiso 1 1 calc R U . . .
H37B H 0.9102 0.5536 0.3101 0.102 Uiso 1 1 calc R U . . .
H37C H 1.0214 0.5971 0.2992 0.102 Uiso 1 1 calc R U . . .
C38 C 0.6665(4) 0.4914(3) 0.4590(2) 0.0848(14) Uani 1 1 d . . . . .
H38A H 0.6485 0.5484 0.4765 0.102 Uiso 1 1 calc R U . . .
H38B H 0.7298 0.4969 0.4322 0.102 Uiso 1 1 calc R U . . .
C39 C 0.6850(5) 0.4304(4) 0.5141(3) 0.0981(16) Uani 1 1 d . . . . .
H39A H 0.7605 0.4250 0.5240 0.118 Uiso 1 1 calc R U . . .
H39B H 0.6495 0.4499 0.5543 0.118 Uiso 1 1 calc R U . . .
C40 C 0.6416(7) 0.3483(4) 0.4913(4) 0.136(3) Uani 1 1 d . . . . .
H40A H 0.6076 0.3180 0.5279 0.163 Uiso 1 1 calc R U . . .
H40B H 0.6971 0.3115 0.4736 0.163 Uiso 1 1 calc R U . . .
C41 C 0.5624(4) 0.3711(3) 0.4375(2) 0.0787(12) Uani 1 1 d . . . . .
H41A H 0.5708 0.3332 0.3989 0.094 Uiso 1 1 calc R U . . .
H41B H 0.4907 0.3645 0.4540 0.094 Uiso 1 1 calc R U . . .
B3 B 0.5206(3) 0.8686(2) 0.08954(18) 0.0433(8) Uani 1 1 d . . . . .
H3 H 0.5819 0.9188 0.0974 0.052 Uiso 1 1 calc R U . . .
B4 B 0.3960(3) 0.8788(3) 0.1261(2) 0.0486(9) Uani 1 1 d . . . . .
H4 H 0.3770 0.9342 0.1589 0.058 Uiso 1 1 calc R U . . .
B5 B 0.3429(3) 0.7725(2) 0.14169(18) 0.0433(8) Uani 1 1 d . . . . .
H5 H 0.2900 0.7604 0.1842 0.052 Uiso 1 1 calc R U . . .
B6 B 0.4360(3) 0.6954(2) 0.11522(17) 0.0390(7) Uani 1 1 d . . . . .
H6 H 0.4422 0.6316 0.1401 0.047 Uiso 1 1 calc R U . . .
B7 B 0.5135(3) 0.8106(3) 0.01381(19) 0.0511(9) Uani 1 1 d . . . . .
H7 H 0.5709 0.8211 -0.0265 0.061 Uiso 1 1 calc R U . . .
B8 B 0.4134(3) 0.8889(3) 0.0368(2) 0.0556(10) Uani 1 1 d . . . . .
H8 H 0.4033 0.9513 0.0102 0.067 Uiso 1 1 calc R U . . .
B9 B 0.3027(3) 0.8306(3) 0.0682(2) 0.0516(10) Uani 1 1 d . . . . .
H9 H 0.2213 0.8559 0.0624 0.062 Uiso 1 1 calc R U . . .
B10 B 0.3294(3) 0.7180(3) 0.06231(19) 0.0489(9) Uani 1 1 d . . . . .
H10 H 0.2656 0.6706 0.0522 0.059 Uiso 1 1 calc R U . . .
B11 B 0.4609(3) 0.7050(3) 0.02947(18) 0.0474(8) Uani 1 1 d . . . . .
H11 H 0.4848 0.6488 -0.0011 0.057 Uiso 1 1 calc R U . . .
B12 B 0.3756(3) 0.7891(3) -0.0012(2) 0.0560(10) Uani 1 1 d . . . . .
H12 H 0.3420 0.7872 -0.0526 0.067 Uiso 1 1 calc R U . . .
B13 B 0.5960(2) 0.7559(2) 0.16539(15) 0.0313(6) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 B13 2.013(3) . ?
O1 C41 1.401(5) . ?
O1 C38 1.416(5) . ?
N1 C11 1.354(3) . ?
N1 C24 1.374(4) . ?
N1 C12 1.459(3) . ?
N2 C11 1.356(3) . ?
N2 C25 1.378(4) . ?
N2 C26 1.458(3) . ?
C1 C2 1.580(4) . ?
C1 B13 1.629(4) . ?
C1 B4 1.719(4) . ?
C1 B5 1.726(4) . ?
C1 B6 1.733(4) . ?
C1 B3 1.750(4) . ?
C2 B13 1.662(4) . ?
C2 B6 1.729(4) . ?
C2 B7 1.733(4) . ?
C2 B11 1.738(4) . ?
C2 B3 1.740(5) . ?
C11 B13 1.602(4) . ?
C12 C13 1.392(4) . ?
C12 C17 1.406(4) . ?
C13 C14 1.389(4) . ?
C13 C18 1.511(4) . ?
C14 C15 1.383(5) . ?
C15 C16 1.361(6) . ?
C16 C17 1.391(4) . ?
C17 C21 1.514(5) . ?
C18 C19 1.517(5) . ?
C18 C20 1.532(5) . ?
C21 C23 1.531(5) . ?
C21 C22 1.534(5) . ?
C24 C25 1.332(4) . ?
C26 C27 1.388(4) . ?
C26 C31 1.400(4) . ?
C27 C28 1.393(5) . ?
C27 C32 1.530(5) . ?
C28 C29 1.364(6) . ?
C29 C30 1.353(6) . ?
C30 C31 1.392(5) . ?
C31 C35 1.522(5) . ?
C32 C33 1.525(6) . ?
C32 C34 1.529(7) . ?
C35 C37 1.525(5) . ?
C35 C36 1.535(5) . ?
C38 C39 1.456(6) . ?
C39 C40 1.444(8) . ?
C40 C41 1.491(7) . ?
B3 B8 1.723(5) . ?
B3 B4 1.746(5) . ?
B3 B7 1.751(6) . ?
B4 B9 1.790(5) . ?
B4 B5 1.794(5) . ?
B4 B8 1.801(6) . ?
B5 B6 1.753(5) . ?
B5 B9 1.778(5) . ?
B5 B10 1.792(5) . ?
B6 B10 1.726(4) . ?
B6 B11 1.745(5) . ?
B7 B11 1.782(6) . ?
B7 B12 1.786(5) . ?
B7 B8 1.805(6) . ?
B8 B12 1.771(7) . ?
B8 B9 1.778(5) . ?
B9 B10 1.766(6) . ?
B9 B12 1.788(6) . ?
B10 B12 1.774(6) . ?
B10 B11 1.799(5) . ?
B11 B12 1.781(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C41 O1 C38 109.6(3) . . ?
C11 N1 C24 110.5(2) . . ?
C11 N1 C12 129.0(2) . . ?
C24 N1 C12 120.5(2) . . ?
C11 N2 C25 110.1(2) . . ?
C11 N2 C26 129.3(2) . . ?
C25 N2 C26 120.3(2) . . ?
C2 C1 B13 62.37(17) . . ?
C2 C1 B4 112.3(2) . . ?
B13 C1 B4 149.7(2) . . ?
C2 C1 B5 112.5(2) . . ?
B13 C1 B5 147.5(2) . . ?
B4 C1 B5 62.8(2) . . ?
C2 C1 B6 62.73(18) . . ?
B13 C1 B6 91.9(2) . . ?
B4 C1 B6 112.6(2) . . ?
B5 C1 B6 60.89(19) . . ?
C2 C1 B3 62.76(19) . . ?
B13 C1 B3 94.1(2) . . ?
B4 C1 B3 60.43(19) . . ?
B5 C1 B3 112.3(2) . . ?
B6 C1 B3 113.6(2) . . ?
C1 C2 B13 60.26(17) . . ?
C1 C2 B6 62.97(18) . . ?
B13 C2 B6 90.9(2) . . ?
C1 C2 B7 112.5(2) . . ?
B13 C2 B7 150.4(3) . . ?
B6 C2 B7 111.8(2) . . ?
C1 C2 B11 112.0(2) . . ?
B13 C2 B11 147.5(2) . . ?
B6 C2 B11 60.43(19) . . ?
B7 C2 B11 61.8(2) . . ?
C1 C2 B3 63.40(19) . . ?
B13 C2 B3 93.4(2) . . ?
B6 C2 B3 114.3(2) . . ?
B7 C2 B3 60.6(2) . . ?
B11 C2 B3 111.7(2) . . ?
N1 C11 N2 104.9(2) . . ?
N1 C11 B13 128.4(2) . . ?
N2 C11 B13 126.3(2) . . ?
C13 C12 C17 123.3(3) . . ?
C13 C12 N1 119.1(2) . . ?
C17 C12 N1 117.4(2) . . ?
C14 C13 C12 116.8(3) . . ?
C14 C13 C18 120.0(3) . . ?
C12 C13 C18 123.0(3) . . ?
C15 C14 C13 121.5(3) . . ?
C16 C15 C14 120.0(3) . . ?
C15 C16 C17 122.1(3) . . ?
C16 C17 C12 116.3(3) . . ?
C16 C17 C21 119.4(3) . . ?
C12 C17 C21 124.3(3) . . ?
C13 C18 C19 113.1(3) . . ?
C13 C18 C20 109.2(3) . . ?
C19 C18 C20 111.2(3) . . ?
C17 C21 C23 110.7(3) . . ?
C17 C21 C22 112.2(3) . . ?
C23 C21 C22 109.7(3) . . ?
C25 C24 N1 107.1(2) . . ?
C24 C25 N2 107.3(2) . . ?
C27 C26 C31 123.3(3) . . ?
C27 C26 N2 119.4(3) . . ?
C31 C26 N2 117.0(3) . . ?
C26 C27 C28 116.4(3) . . ?
C26 C27 C32 121.5(3) . . ?
C28 C27 C32 122.0(3) . . ?
C29 C28 C27 121.7(4) . . ?
C30 C29 C28 120.6(3) . . ?
C29 C30 C31 121.6(4) . . ?
C30 C31 C26 116.5(3) . . ?
C30 C31 C35 119.7(3) . . ?
C26 C31 C35 123.8(3) . . ?
C33 C32 C34 110.6(4) . . ?
C33 C32 C27 113.1(4) . . ?
C34 C32 C27 110.7(3) . . ?
C31 C35 C37 110.3(3) . . ?
C31 C35 C36 112.6(3) . . ?
C37 C35 C36 110.1(3) . . ?
O1 C38 C39 107.0(4) . . ?
C40 C39 C38 105.7(4) . . ?
C39 C40 C41 105.4(5) . . ?
O1 C41 C40 106.9(4) . . ?
B8 B3 C2 107.0(3) . . ?
B8 B3 B4 62.5(2) . . ?
C2 B3 B4 103.7(2) . . ?
B8 B3 C1 106.5(2) . . ?
C2 B3 C1 53.84(17) . . ?
B4 B3 C1 58.92(19) . . ?
B8 B3 B7 62.6(2) . . ?
C2 B3 B7 59.5(2) . . ?
B4 B3 B7 111.8(3) . . ?
C1 B3 B7 103.8(3) . . ?
C1 B4 B3 60.65(18) . . ?
C1 B4 B9 103.8(3) . . ?
B3 B4 B9 106.2(3) . . ?
C1 B4 B5 58.80(18) . . ?
B3 B4 B5 109.2(3) . . ?
B9 B4 B5 59.5(2) . . ?
C1 B4 B8 104.5(3) . . ?
B3 B4 B8 58.1(2) . . ?
B9 B4 B8 59.4(2) . . ?
B5 B4 B8 107.5(3) . . ?
C1 B5 B6 59.76(18) . . ?
C1 B5 B9 104.1(2) . . ?
B6 B5 B9 106.0(3) . . ?
C1 B5 B10 104.2(2) . . ?
B6 B5 B10 58.26(19) . . ?
B9 B5 B10 59.3(2) . . ?
C1 B5 B4 58.44(18) . . ?
B6 B5 B4 108.1(2) . . ?
B9 B5 B4 60.2(2) . . ?
B10 B5 B4 107.6(3) . . ?
B10 B6 C2 107.4(2) . . ?
B10 B6 C1 106.8(3) . . ?
C2 B6 C1 54.30(17) . . ?
B10 B6 B11 62.4(2) . . ?
C2 B6 B11 60.04(19) . . ?
C1 B6 B11 104.6(2) . . ?
B10 B6 B5 62.0(2) . . ?
C2 B6 B5 104.4(2) . . ?
C1 B6 B5 59.36(19) . . ?
B11 B6 B5 111.6(3) . . ?
C2 B7 B3 59.92(19) . . ?
C2 B7 B11 59.27(19) . . ?
B3 B7 B11 109.1(3) . . ?
C2 B7 B12 104.1(3) . . ?
B3 B7 B12 105.9(3) . . ?
B11 B7 B12 59.9(2) . . ?
C2 B7 B8 103.8(3) . . ?
B3 B7 B8 57.9(2) . . ?
B11 B7 B8 107.4(3) . . ?
B12 B7 B8 59.1(2) . . ?
B3 B8 B12 107.8(3) . . ?
B3 B8 B9 107.7(3) . . ?
B12 B8 B9 60.5(2) . . ?
B3 B8 B4 59.4(2) . . ?
B12 B8 B4 108.1(3) . . ?
B9 B8 B4 60.0(2) . . ?
B3 B8 B7 59.4(2) . . ?
B12 B8 B7 59.9(2) . . ?
B9 B8 B7 107.9(3) . . ?
B4 B8 B7 106.8(2) . . ?
B10 B9 B8 108.6(3) . . ?
B10 B9 B5 60.8(2) . . ?
B8 B9 B5 109.2(3) . . ?
B10 B9 B12 59.9(2) . . ?
B8 B9 B12 59.5(3) . . ?
B5 B9 B12 108.2(3) . . ?
B10 B9 B4 109.0(2) . . ?
B8 B9 B4 60.6(2) . . ?
B5 B9 B4 60.4(2) . . ?
B12 B9 B4 107.8(3) . . ?
B6 B10 B9 107.7(3) . . ?
B6 B10 B12 107.3(2) . . ?
B9 B10 B12 60.7(2) . . ?
B6 B10 B5 59.7(2) . . ?
B9 B10 B5 60.0(2) . . ?
B12 B10 B5 108.2(3) . . ?
B6 B10 B11 59.30(19) . . ?
B9 B10 B11 108.1(3) . . ?
B12 B10 B11 59.8(2) . . ?
B5 B10 B11 107.3(2) . . ?
C2 B11 B6 59.52(18) . . ?
C2 B11 B12 104.1(3) . . ?
B6 B11 B12 106.2(3) . . ?
C2 B11 B7 58.95(19) . . ?
B6 B11 B7 108.7(3) . . ?
B12 B11 B7 60.2(2) . . ?
C2 B11 B10 103.9(2) . . ?
B6 B11 B10 58.25(19) . . ?
B12 B11 B10 59.4(2) . . ?
B7 B11 B10 107.9(3) . . ?
B8 B12 B10 108.5(3) . . ?
B8 B12 B11 109.0(3) . . ?
B10 B12 B11 60.8(2) . . ?
B8 B12 B7 61.0(2) . . ?
B10 B12 B7 108.9(2) . . ?
B11 B12 B7 60.0(2) . . ?
B8 B12 B9 59.9(2) . . ?
B10 B12 B9 59.4(2) . . ?
B11 B12 B9 107.9(3) . . ?
B7 B12 B9 108.3(3) . . ?
C11 B13 C1 122.5(2) . . ?
C11 B13 C2 124.8(2) . . ?
C1 B13 C2 57.37(17) . . ?
C11 B13 Br1 104.78(17) . . ?
C1 B13 Br1 121.4(2) . . ?
C2 B13 Br1 120.75(19) . . ?

_refine_diff_density_max         1.193
_refine_diff_density_min         -0.956
_refine_diff_density_rms         0.080

_shelxl_version_number           2014/6



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_7
_database_code_depnum_ccdc_archive 'CCDC 2102177'
loop_
_audit_author_name
_audit_author_address
'Hoi-Shan Chan'
;The Chinese University of Hong Kong
Hong Kong
;
_audit_update_record             
;
2021-08-09 deposited with the CCDC.	2021-09-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H67 B12 Br N2 O2'
_chemical_formula_weight         841.60

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.9999(4)
_cell_length_b                   17.2752(5)
_cell_length_c                   24.8685(7)
_cell_angle_alpha                90
_cell_angle_beta                 97.2360(10)
_cell_angle_gamma                90
_cell_volume                     5114.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    1798
_cell_measurement_theta_min      15
_cell_measurement_theta_max      15

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.093
_exptl_crystal_F_000             1776
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    0.838
_shelx_estimated_absorpt_T_min   0.679
_shelx_estimated_absorpt_T_max   0.787
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6504
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER D8VENTURE DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            98158
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_av_R_equivalents  0.0668
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.314
_diffrn_reflns_theta_max         25.248
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9253
_reflns_number_gt                7584
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_cell_refinement       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_data_reduction        'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'BRUKER SHELXTL'
_computing_publication_material  'BRUKER SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0500P)²+2.8700P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9253
_refine_ls_number_parameters     600
_refine_ls_number_restraints     115
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0376
_refine_ls_wR_factor_ref         0.1042
_refine_ls_wR_factor_gt          0.0975
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.042
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.58317(2) 0.27567(2) 0.75414(2) 0.03840(9) Uani 1 1 d . . . . .
N1 N 0.41894(14) 0.44109(9) 0.76589(6) 0.0251(4) Uani 1 1 d . . . . .
N2 N 0.49910(14) 0.50210(9) 0.70547(6) 0.0241(3) Uani 1 1 d . . . . .
O1 O 0.67463(15) 0.20337(10) 0.62754(7) 0.0499(4) Uani 1 1 d . . . . .
O2 O 0.66401(14) 0.28731(10) 0.55701(7) 0.0463(4) Uani 1 1 d . . . . .
C1 C 0.43069(17) 0.30925(11) 0.64890(8) 0.0256(4) Uani 1 1 d . . . . .
C2 C 0.48072(19) 0.26357(11) 0.59661(8) 0.0290(4) Uani 1 1 d . . . . .
C11 C 0.47628(16) 0.42937(11) 0.72227(7) 0.0227(4) Uani 1 1 d . . . . .
C12 C 0.40862(18) 0.51964(12) 0.77522(8) 0.0297(5) Uani 1 1 d . . . . .
H12A H 0.372802 0.542558 0.803239 0.036 Uiso 1 1 calc R U . . .
C13 C 0.45810(18) 0.55744(11) 0.73771(8) 0.0291(4) Uani 1 1 d . . . . .
H13A H 0.463869 0.611981 0.734012 0.035 Uiso 1 1 calc R U . . .
C14 C 0.38461(17) 0.38526(11) 0.80489(8) 0.0279(4) Uani 1 1 d . . . . .
C15 C 0.46083(19) 0.36964(12) 0.85099(8) 0.0313(5) Uani 1 1 d . . . . .
C16 C 0.4257(2) 0.31804(14) 0.88854(9) 0.0417(6) Uani 1 1 d . . . . .
H16A H 0.475101 0.306007 0.920367 0.050 Uiso 1 1 calc R U . . .
C17 C 0.3216(2) 0.28424(15) 0.88059(11) 0.0498(6) Uani 1 1 d . . . . .
H17A H 0.301268 0.247064 0.905783 0.060 Uiso 1 1 calc R U . . .
C18 C 0.2462(2) 0.30390(15) 0.83631(10) 0.0459(6) Uani 1 1 d . . . . .
H18A H 0.173694 0.280962 0.831838 0.055 Uiso 1 1 calc R U . . .
C19 C 0.27434(18) 0.35694(13) 0.79780(9) 0.0341(5) Uani 1 1 d . . . . .
C20 C 0.5731(2) 0.41068(13) 0.86323(9) 0.0389(5) Uani 1 1 d . . . . .
H20A H 0.593163 0.432551 0.828493 0.047 Uiso 1 1 calc R U . . .
C21 C 0.5617(3) 0.47818(16) 0.90207(13) 0.0683(9) Uani 1 1 d . . . . .
H21A H 0.634131 0.504615 0.909939 0.102 Uiso 1 1 calc R U . . .
H21B H 0.505208 0.514708 0.885269 0.102 Uiso 1 1 calc R U . . .
H21C H 0.538332 0.458406 0.935863 0.102 Uiso 1 1 calc R U . . .
C22 C 0.6693(2) 0.35812(15) 0.88716(10) 0.0477(6) Uani 1 1 d . . . . .
H22A H 0.738695 0.388443 0.893967 0.072 Uiso 1 1 calc R U . . .
H22B H 0.651510 0.335861 0.921305 0.072 Uiso 1 1 calc R U . . .
H22C H 0.679470 0.316380 0.861532 0.072 Uiso 1 1 calc R U . . .
C23 C 0.18436(18) 0.38897(14) 0.75553(9) 0.0399(5) Uani 1 1 d . . . . .
H23A H 0.221014 0.406168 0.723609 0.048 Uiso 1 1 calc R U . . .
C24 C 0.1304(2) 0.45973(17) 0.77889(12) 0.0555(7) Uani 1 1 d . . . . .
H24A H 0.072010 0.480736 0.751691 0.083 Uiso 1 1 calc R U . . .
H24B H 0.096726 0.444433 0.811204 0.083 Uiso 1 1 calc R U . . .
H24C H 0.187860 0.499303 0.788722 0.083 Uiso 1 1 calc R U . . .
C25 C 0.0916(2) 0.33073(18) 0.73569(12) 0.0562(7) Uani 1 1 d . . . . .
H25A H 0.036696 0.355447 0.708549 0.084 Uiso 1 1 calc R U . . .
H25B H 0.124866 0.285976 0.719459 0.084 Uiso 1 1 calc R U . . .
H25C H 0.054106 0.313579 0.766404 0.084 Uiso 1 1 calc R U . . .
C26 C 0.57178(18) 0.52384(11) 0.66517(8) 0.0274(4) Uani 1 1 d . . . . .
C27 C 0.68755(18) 0.52240(12) 0.68144(9) 0.0339(5) Uani 1 1 d . . . . .
C28 C 0.7564(2) 0.54247(14) 0.64230(10) 0.0437(6) Uani 1 1 d . . . . .
H28A H 0.835647 0.541046 0.651343 0.052 Uiso 1 1 calc R U . . .
C29 C 0.7116(2) 0.56416(14) 0.59109(10) 0.0459(6) Uani 1 1 d . . . . .
H29A H 0.760060 0.575428 0.564728 0.055 Uiso 1 1 calc R U . . .
C30 C 0.5973(2) 0.56978(13) 0.57747(9) 0.0403(6) Uani 1 1 d . . . . .
H30A H 0.568139 0.587134 0.542242 0.048 Uiso 1 1 calc R U . . .
C31 C 0.52293(19) 0.55049(11) 0.61441(8) 0.0301(5) Uani 1 1 d . . . . .
C32 C 0.7397(2) 0.50590(16) 0.73899(10) 0.0457(6) Uani 1 1 d . . . . .
H32A H 0.677446 0.496570 0.761405 0.055 Uiso 1 1 calc R U . . .
C33 C 0.8064(3) 0.5770(2) 0.76233(13) 0.0746(9) Uani 1 1 d . . . . .
H33A H 0.839937 0.565935 0.799537 0.112 Uiso 1 1 calc R U . . .
H33B H 0.865973 0.588709 0.740000 0.112 Uiso 1 1 calc R U . . .
H33C H 0.755814 0.621486 0.762323 0.112 Uiso 1 1 calc R U . . .
C34 C 0.8147(2) 0.43448(17) 0.74316(12) 0.0575(7) Uani 1 1 d . . . . .
H34A H 0.846175 0.426437 0.781053 0.086 Uiso 1 1 calc R U . . .
H34B H 0.770262 0.389116 0.730087 0.086 Uiso 1 1 calc R U . . .
H34C H 0.875867 0.441930 0.721025 0.086 Uiso 1 1 calc R U . . .
C35 C 0.39853(19) 0.56592(12) 0.60037(8) 0.0335(5) Uani 1 1 d . . . . .
H35A H 0.357173 0.533670 0.624745 0.040 Uiso 1 1 calc R U . . .
C36 C 0.3739(2) 0.65125(13) 0.61079(10) 0.0442(6) Uani 1 1 d . . . . .
H36A H 0.293322 0.661085 0.601670 0.066 Uiso 1 1 calc R U . . .
H36B H 0.396597 0.663313 0.649115 0.066 Uiso 1 1 calc R U . . .
H36C H 0.416086 0.683943 0.588261 0.066 Uiso 1 1 calc R U . . .
C37 C 0.3524(2) 0.54710(14) 0.54168(9) 0.0466(6) Uani 1 1 d . . . . .
H37A H 0.271795 0.558538 0.535721 0.070 Uiso 1 1 calc R U . . .
H37B H 0.391385 0.578591 0.517107 0.070 Uiso 1 1 calc R U . . .
H37C H 0.364446 0.492119 0.534616 0.070 Uiso 1 1 calc R U . . .
C38 C 0.7808(2) 0.19480(16) 0.60464(11) 0.0513(7) Uani 1 1 d . . . . .
C39 C 0.7840(2) 0.26949(15) 0.57056(10) 0.0444(6) Uani 1 1 d . . . . .
C40 C 0.8764(3) 0.1879(3) 0.65057(15) 0.0910(13) Uani 1 1 d . . . . .
H40A H 0.947570 0.182107 0.635539 0.136 Uiso 1 1 calc R U . . .
H40B H 0.879114 0.234512 0.673117 0.136 Uiso 1 1 calc R U . . .
H40C H 0.864080 0.142458 0.672718 0.136 Uiso 1 1 calc R U . . .
C41 C 0.7686(3) 0.12157(19) 0.57117(19) 0.0995(14) Uani 1 1 d . . . . .
H41A H 0.837549 0.112698 0.554699 0.149 Uiso 1 1 calc R U . . .
H41B H 0.755544 0.077658 0.594522 0.149 Uiso 1 1 calc R U . . .
H41C H 0.704968 0.126876 0.542601 0.149 Uiso 1 1 calc R U . . .
C42 C 0.8340(3) 0.33854(19) 0.60206(15) 0.0754(9) Uani 1 1 d . . . . .
H42A H 0.914618 0.330120 0.612368 0.113 Uiso 1 1 calc R U . . .
H42B H 0.822608 0.385062 0.579488 0.113 Uiso 1 1 calc R U . . .
H42C H 0.797220 0.345260 0.634769 0.113 Uiso 1 1 calc R U . . .
C43 C 0.8361(3) 0.2604(2) 0.51858(12) 0.0758(10) Uani 1 1 d . . . . .
H43A H 0.916157 0.248479 0.527235 0.114 Uiso 1 1 calc R U . . .
H43B H 0.798592 0.218140 0.497071 0.114 Uiso 1 1 calc R U . . .
H43C H 0.827144 0.308652 0.497777 0.114 Uiso 1 1 calc R U . . .
C44 C 0.9444(4) 0.4144(3) 0.3878(3) 0.088(2) Uani 0.737(7) 1 d D U P A 1
C45 C 0.9956(5) 0.3535(4) 0.4185(3) 0.0776(18) Uani 0.737(7) 1 d D U P A 1
C46 C 0.9847(5) 0.2797(5) 0.3989(4) 0.117(3) Uani 0.737(7) 1 d D U P A 1
C47 C 0.9240(6) 0.2670(6) 0.3499(4) 0.145(4) Uani 0.737(7) 1 d D U P A 1
C48 C 0.8716(7) 0.3263(7) 0.3181(4) 0.150(4) Uani 0.737(7) 1 d D U P A 1
C49 C 0.8814(6) 0.4010(6) 0.3365(3) 0.125(3) Uani 0.737(7) 1 d D U P A 1
C50 C 0.9591(8) 0.4953(5) 0.4116(6) 0.222(9) Uani 0.737(7) 1 d D . P A 1
C44' C 0.9144(9) 0.3624(6) 0.3481(5) 0.069(4) Uani 0.263(7) 1 d D U P A 2
C45' C 0.8998(10) 0.4412(6) 0.3569(6) 0.058(4) Uani 0.263(7) 1 d D U P A 2
C46' C 0.9445(11) 0.4760(12) 0.4046(6) 0.105(8) Uani 0.263(7) 1 d D U P A 2
C47' C 1.0052(11) 0.4349(10) 0.4457(6) 0.093(5) Uani 0.263(7) 1 d D U P A 2
C48' C 1.0239(12) 0.3570(11) 0.4403(7) 0.101(8) Uani 0.263(7) 1 d D U P A 2
C49' C 0.9782(10) 0.3234(11) 0.3919(6) 0.081(5) Uani 0.263(7) 1 d D U P A 2
C50' C 0.8858(15) 0.2985(12) 0.3066(8) 0.115(9) Uani 0.263(7) 1 d D U P A 2
B3 B 0.4204(2) 0.20905(13) 0.64266(10) 0.0333(6) Uani 1 1 d . . . . .
H3 H 0.468006 0.167689 0.671714 0.040 Uiso 1 1 calc R U . . .
B4 B 0.3088(2) 0.26562(14) 0.66069(10) 0.0334(5) Uani 1 1 d . . . . .
H4 H 0.281224 0.261469 0.701980 0.040 Uiso 1 1 calc R U . . .
B5 B 0.3082(2) 0.35477(15) 0.62497(10) 0.0311(5) Uani 1 1 d . . . . .
H5 H 0.279666 0.409979 0.642501 0.037 Uiso 1 1 calc R U . . .
B6 B 0.4220(2) 0.35287(13) 0.58568(9) 0.0277(5) Uani 1 1 d . . . . .
H6 H 0.471035 0.405828 0.577476 0.033 Uiso 1 1 calc R U . . .
B7 B 0.3948(3) 0.18941(15) 0.57196(10) 0.0404(6) Uani 1 1 d . . . . .
H7 H 0.424763 0.134765 0.554251 0.048 Uiso 1 1 calc R U . . .
B8 B 0.2823(3) 0.19052(16) 0.61197(11) 0.0435(7) Uani 1 1 d . . . . .
H8 H 0.236525 0.136430 0.620853 0.052 Uiso 1 1 calc R U . . .
B9 B 0.2116(2) 0.28085(17) 0.60080(11) 0.0426(6) Uani 1 1 d . . . . .
H9 H 0.119083 0.286558 0.602271 0.051 Uiso 1 1 calc R U . . .
B10 B 0.2823(2) 0.33572(16) 0.55442(10) 0.0370(6) Uani 1 1 d . . . . .
H10 H 0.236807 0.378016 0.525380 0.044 Uiso 1 1 calc R U . . .
B11 B 0.3946(2) 0.27845(14) 0.53685(10) 0.0351(6) Uani 1 1 d . . . . .
H11 H 0.424208 0.282605 0.495999 0.042 Uiso 1 1 calc R U . . .
B12 B 0.2656(3) 0.23366(17) 0.54597(11) 0.0449(7) Uani 1 1 d . . . . .
H12 H 0.208748 0.208226 0.511261 0.054 Uiso 1 1 calc R U . . .
B13 B 0.5215(2) 0.35139(13) 0.69451(9) 0.0253(5) Uani 1 1 d . . . . .
B14 B 0.6106(2) 0.25270(14) 0.59487(10) 0.0333(5) Uani 1 1 d . . . . .
H13 H 0.5961(17) 0.3681(12) 0.6746(8) 0.024(5) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 B13 2.045(2) . ?
N1 C11 1.371(2) . ?
N1 C12 1.385(3) . ?
N1 C14 1.463(2) . ?
N2 C11 1.363(2) . ?
N2 C13 1.378(2) . ?
N2 C26 1.458(2) . ?
O1 B14 1.349(3) . ?
O1 C38 1.467(3) . ?
O2 B14 1.344(3) . ?
O2 C39 1.469(3) . ?
C1 B13 1.641(3) . ?
C1 C2 1.694(3) . ?
C1 B4 1.704(3) . ?
C1 B5 1.707(3) . ?
C1 B6 1.735(3) . ?
C1 B3 1.741(3) . ?
C2 B14 1.576(3) . ?
C2 B6 1.703(3) . ?
C2 B7 1.709(3) . ?
C2 B3 1.712(3) . ?
C2 B11 1.719(3) . ?
C11 B13 1.637(3) . ?
C12 C13 1.337(3) . ?
C14 C15 1.400(3) . ?
C14 C19 1.401(3) . ?
C15 C16 1.394(3) . ?
C15 C20 1.518(3) . ?
C16 C17 1.371(4) . ?
C17 C18 1.377(4) . ?
C18 C19 1.397(3) . ?
C19 C23 1.514(3) . ?
C20 C22 1.530(3) . ?
C20 C21 1.531(3) . ?
C23 C24 1.532(3) . ?
C23 C25 1.535(3) . ?
C26 C27 1.397(3) . ?
C26 C31 1.401(3) . ?
C27 C28 1.397(3) . ?
C27 C32 1.515(3) . ?
C28 C29 1.371(4) . ?
C29 C30 1.374(4) . ?
C30 C31 1.399(3) . ?
C31 C35 1.513(3) . ?
C32 C34 1.523(4) . ?
C32 C33 1.539(4) . ?
C35 C37 1.529(3) . ?
C35 C36 1.532(3) . ?
C38 C41 1.511(4) . ?
C38 C40 1.518(4) . ?
C38 C39 1.547(4) . ?
C39 C42 1.509(4) . ?
C39 C43 1.513(4) . ?
C44 C45 1.396(7) . ?
C44 C49 1.419(7) . ?
C44 C50 1.518(7) . ?
C45 C46 1.366(7) . ?
C46 C47 1.357(8) . ?
C47 C48 1.394(8) . ?
C48 C49 1.370(8) . ?
C44' C45' 1.393(8) . ?
C44' C49' 1.420(9) . ?
C44' C50' 1.521(9) . ?
C45' C46' 1.377(9) . ?
C46' C47' 1.376(9) . ?
C47' C48' 1.374(9) . ?
C48' C49' 1.386(9) . ?
B3 B4 1.761(4) . ?
B3 B8 1.765(4) . ?
B3 B7 1.779(3) . ?
B4 B8 1.776(4) . ?
B4 B5 1.778(3) . ?
B4 B9 1.791(4) . ?
B5 B10 1.773(3) . ?
B5 B6 1.777(3) . ?
B5 B9 1.777(4) . ?
B6 B11 1.771(3) . ?
B6 B10 1.782(4) . ?
B7 B11 1.769(3) . ?
B7 B8 1.775(4) . ?
B7 B12 1.776(4) . ?
B8 B9 1.781(4) . ?
B8 B12 1.791(4) . ?
B9 B12 1.779(4) . ?
B9 B10 1.787(4) . ?
B10 B11 1.770(4) . ?
B10 B12 1.784(4) . ?
B11 B12 1.771(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C11 N1 C12 109.97(16) . . ?
C11 N1 C14 129.68(16) . . ?
C12 N1 C14 119.75(16) . . ?
C11 N2 C13 111.17(15) . . ?
C11 N2 C26 127.51(15) . . ?
C13 N2 C26 120.63(16) . . ?
B14 O1 C38 106.64(18) . . ?
B14 O2 C39 106.60(18) . . ?
B13 C1 C2 117.94(16) . . ?
B13 C1 B4 125.96(16) . . ?
C2 C1 B4 108.72(15) . . ?
B13 C1 B5 120.29(16) . . ?
C2 C1 B5 108.66(15) . . ?
B4 C1 B5 62.82(14) . . ?
B13 C1 B6 113.11(16) . . ?
C2 C1 B6 59.56(12) . . ?
B4 C1 B6 113.18(16) . . ?
B5 C1 B6 62.18(13) . . ?
B13 C1 B3 122.41(17) . . ?
C2 C1 B3 59.76(12) . . ?
B4 C1 B3 61.50(14) . . ?
B5 C1 B3 112.27(17) . . ?
B6 C1 B3 110.84(15) . . ?
B14 C2 C1 121.59(17) . . ?
B14 C2 B6 119.60(17) . . ?
C1 C2 B6 61.40(12) . . ?
B14 C2 B7 117.07(18) . . ?
C1 C2 B7 111.61(17) . . ?
B6 C2 B7 113.76(18) . . ?
B14 C2 B3 117.10(18) . . ?
C1 C2 B3 61.47(12) . . ?
B6 C2 B3 113.83(17) . . ?
B7 C2 B3 62.67(14) . . ?
B14 C2 B11 118.88(17) . . ?
C1 C2 B11 111.17(16) . . ?
B6 C2 B11 62.30(13) . . ?
B7 C2 B11 62.10(14) . . ?
B3 C2 B11 113.69(18) . . ?
N2 C11 N1 104.29(15) . . ?
N2 C11 B13 122.64(16) . . ?
N1 C11 B13 132.94(16) . . ?
C13 C12 N1 107.75(17) . . ?
C12 C13 N2 106.82(17) . . ?
C15 C14 C19 123.03(19) . . ?
C15 C14 N1 117.42(18) . . ?
C19 C14 N1 119.14(18) . . ?
C16 C15 C14 116.8(2) . . ?
C16 C15 C20 120.0(2) . . ?
C14 C15 C20 123.07(19) . . ?
C17 C16 C15 121.5(2) . . ?
C16 C17 C18 120.3(2) . . ?
C17 C18 C19 121.3(2) . . ?
C18 C19 C14 116.6(2) . . ?
C18 C19 C23 120.2(2) . . ?
C14 C19 C23 122.66(19) . . ?
C15 C20 C22 114.09(19) . . ?
C15 C20 C21 109.5(2) . . ?
C22 C20 C21 109.3(2) . . ?
C19 C23 C24 109.1(2) . . ?
C19 C23 C25 114.1(2) . . ?
C24 C23 C25 108.7(2) . . ?
C27 C26 C31 123.69(18) . . ?
C27 C26 N2 117.08(18) . . ?
C31 C26 N2 119.04(18) . . ?
C28 C27 C26 116.6(2) . . ?
C28 C27 C32 119.6(2) . . ?
C26 C27 C32 123.66(18) . . ?
C29 C28 C27 121.2(2) . . ?
C28 C29 C30 120.7(2) . . ?
C29 C30 C31 121.4(2) . . ?
C30 C31 C26 116.2(2) . . ?
C30 C31 C35 119.91(19) . . ?
C26 C31 C35 123.67(18) . . ?
C27 C32 C34 112.8(2) . . ?
C27 C32 C33 109.9(2) . . ?
C34 C32 C33 110.2(2) . . ?
C31 C35 C37 114.25(19) . . ?
C31 C35 C36 109.64(18) . . ?
C37 C35 C36 108.16(18) . . ?
O1 C38 C41 105.7(2) . . ?
O1 C38 C40 109.1(2) . . ?
C41 C38 C40 111.1(3) . . ?
O1 C38 C39 102.20(18) . . ?
C41 C38 C39 113.8(3) . . ?
C40 C38 C39 114.2(3) . . ?
O2 C39 C42 105.5(2) . . ?
O2 C39 C43 108.9(2) . . ?
C42 C39 C43 110.2(3) . . ?
O2 C39 C38 102.07(19) . . ?
C42 C39 C38 114.2(2) . . ?
C43 C39 C38 115.0(2) . . ?
C45 C44 C49 121.1(6) . . ?
C45 C44 C50 117.4(8) . . ?
C49 C44 C50 121.5(9) . . ?
C46 C45 C44 119.6(8) . . ?
C47 C46 C45 119.2(8) . . ?
C46 C47 C48 122.9(9) . . ?
C49 C48 C47 119.4(10) . . ?
C48 C49 C44 117.9(8) . . ?
C45' C44' C49' 114.1(12) . . ?
C45' C44' C50' 142.6(15) . . ?
C49' C44' C50' 103.3(14) . . ?
C46' C45' C44' 121.3(14) . . ?
C47' C46' C45' 121.8(17) . . ?
C48' C47' C46' 120.7(15) . . ?
C47' C48' C49' 116.3(16) . . ?
C48' C49' C44' 125.7(16) . . ?
C2 B3 C1 58.77(11) . . ?
C2 B3 B4 105.31(17) . . ?
C1 B3 B4 58.21(13) . . ?
C2 B3 B8 105.28(18) . . ?
C1 B3 B8 105.72(18) . . ?
B4 B3 B8 60.50(16) . . ?
C2 B3 B7 58.59(13) . . ?
C1 B3 B7 106.21(16) . . ?
B4 B3 B7 108.35(19) . . ?
B8 B3 B7 60.11(16) . . ?
C1 B4 B3 60.29(13) . . ?
C1 B4 B8 106.82(17) . . ?
B3 B4 B8 59.84(15) . . ?
C1 B4 B5 58.68(13) . . ?
B3 B4 B5 107.99(17) . . ?
B8 B4 B5 107.63(18) . . ?
C1 B4 B9 105.96(17) . . ?
B3 B4 B9 107.83(18) . . ?
B8 B4 B9 59.90(16) . . ?
B5 B4 B9 59.74(14) . . ?
C1 B5 B10 107.17(17) . . ?
C1 B5 B6 59.68(12) . . ?
B10 B5 B6 60.24(14) . . ?
C1 B5 B9 106.44(18) . . ?
B10 B5 B9 60.45(15) . . ?
B6 B5 B9 108.33(18) . . ?
C1 B5 B4 58.50(13) . . ?
B10 B5 B4 108.83(18) . . ?
B6 B5 B4 107.68(17) . . ?
B9 B5 B4 60.52(15) . . ?
C2 B6 C1 59.04(12) . . ?
C2 B6 B11 59.29(13) . . ?
C1 B6 B11 106.91(16) . . ?
C2 B6 B5 105.07(16) . . ?
C1 B6 B5 58.14(12) . . ?
B11 B6 B5 107.51(17) . . ?
C2 B6 B10 105.45(17) . . ?
C1 B6 B10 105.59(16) . . ?
B11 B6 B10 59.77(15) . . ?
B5 B6 B10 59.77(14) . . ?
C2 B7 B11 59.23(13) . . ?
C2 B7 B8 104.94(17) . . ?
B11 B7 B8 108.3(2) . . ?
C2 B7 B12 105.52(18) . . ?
B11 B7 B12 59.94(16) . . ?
B8 B7 B12 60.58(17) . . ?
C2 B7 B3 58.74(13) . . ?
B11 B7 B3 108.14(17) . . ?
B8 B7 B3 59.54(15) . . ?
B12 B7 B3 108.2(2) . . ?
B3 B8 B7 60.36(15) . . ?
B3 B8 B4 59.66(14) . . ?
B7 B8 B4 107.88(18) . . ?
B3 B8 B9 108.15(18) . . ?
B7 B8 B9 107.63(19) . . ?
B4 B8 B9 60.47(15) . . ?
B3 B8 B12 108.18(19) . . ?
B7 B8 B12 59.74(16) . . ?
B4 B8 B12 108.12(19) . . ?
B9 B8 B12 59.74(16) . . ?
B5 B9 B12 107.69(19) . . ?
B5 B9 B8 107.42(19) . . ?
B12 B9 B8 60.40(16) . . ?
B5 B9 B10 59.67(14) . . ?
B12 B9 B10 60.03(15) . . ?
B8 B9 B10 108.0(2) . . ?
B5 B9 B4 59.74(14) . . ?
B12 B9 B4 108.0(2) . . ?
B8 B9 B4 59.63(15) . . ?
B10 B9 B4 107.59(18) . . ?
B11 B10 B5 107.71(18) . . ?
B11 B10 B6 59.80(14) . . ?
B5 B10 B6 59.99(13) . . ?
B11 B10 B12 59.77(16) . . ?
B5 B10 B12 107.64(18) . . ?
B6 B10 B12 107.56(19) . . ?
B11 B10 B9 107.50(19) . . ?
B5 B10 B9 59.89(14) . . ?
B6 B10 B9 107.68(17) . . ?
B12 B10 B9 59.76(16) . . ?
C2 B11 B7 58.67(13) . . ?
C2 B11 B10 105.28(17) . . ?
B7 B11 B10 108.54(19) . . ?
C2 B11 B6 58.40(12) . . ?
B7 B11 B6 107.72(17) . . ?
B10 B11 B6 60.43(14) . . ?
C2 B11 B12 105.31(17) . . ?
B7 B11 B12 60.24(16) . . ?
B10 B11 B12 60.51(16) . . ?
B6 B11 B12 108.64(18) . . ?
B11 B12 B7 59.82(15) . . ?
B11 B12 B9 107.84(18) . . ?
B7 B12 B9 107.67(19) . . ?
B11 B12 B10 59.73(15) . . ?
B7 B12 B10 107.59(19) . . ?
B9 B12 B10 60.22(15) . . ?
B11 B12 B8 107.5(2) . . ?
B7 B12 B8 59.68(16) . . ?
B9 B12 B8 59.86(16) . . ?
B10 B12 B8 107.77(18) . . ?
C11 B13 C1 115.47(17) . . ?
C11 B13 Br1 109.24(13) . . ?
C1 B13 Br1 111.45(13) . . ?
O2 B14 O1 114.7(2) . . ?
O2 B14 C2 121.8(2) . . ?
O1 B14 C2 123.3(2) . . ?

_refine_diff_density_max         0.395
_refine_diff_density_min         -0.469
_refine_diff_density_rms         0.045




####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_6
_database_code_depnum_ccdc_archive 'CCDC 2102176'
loop_
_audit_author_name
_audit_author_address
'Hoi-Shan Chan'
;The Chinese University of Hong Kong
Hong Kong
;
_audit_update_record             
;
2021-08-09 deposited with the CCDC.	2021-09-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H58 B12 N2 O'
_chemical_formula_weight         628.53

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.0423(13)
_cell_length_b                   19.622(2)
_cell_length_c                   20.134(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.344(4)
_cell_angle_gamma                90
_cell_volume                     3967.3(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    1590
_cell_measurement_theta_min      15
_cell_measurement_theta_max      15

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.052
_exptl_crystal_F_000             1352
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.057
_shelx_estimated_absorpt_T_min   0.978
_shelx_estimated_absorpt_T_max   0.989
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5811
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER D8VENTURE DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7173
_diffrn_reflns_av_unetI/netI     0.0849
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.274
_diffrn_reflns_theta_max         25.311
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7173
_reflns_number_gt                4819
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_cell_refinement       'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_data_reduction        'BRUKER D8VENTURE DIFFRACTOMETER'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'BRUKER SHELXTL'
_computing_publication_material  'BRUKER SHELXTL'
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1268P)²+3.6540P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7173
_refine_ls_number_parameters     444
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1364
_refine_ls_R_factor_gt           0.0974
_refine_ls_wR_factor_ref         0.2694
_refine_ls_wR_factor_gt          0.2435
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.9726(4) 0.25300(18) 0.08464(17) 0.0616(10) Uani 1 1 d . . . . .
N1 N 0.5927(4) 0.42746(16) 0.29878(16) 0.0349(8) Uani 1 1 d . . . . .
N2 N 0.5972(4) 0.43505(16) 0.19238(16) 0.0331(8) Uani 1 1 d . . . . .
C1 C 0.7702(4) 0.2717(2) 0.2438(2) 0.0363(9) Uani 1 1 d . . . . .
C2 C 0.8830(5) 0.2207(2) 0.2016(2) 0.0368(10) Uani 1 1 d . . . . .
C11 C 0.6534(4) 0.40052(19) 0.2452(2) 0.0327(9) Uani 1 1 d . . . . .
C12 C 0.5021(5) 0.4765(2) 0.2803(2) 0.0412(11) Uani 1 1 d . . . . .
H12A H 0.447307 0.502032 0.309471 0.049 Uiso 1 1 calc R U . . .
C13 C 0.5044(5) 0.4820(2) 0.2148(2) 0.0394(10) Uani 1 1 d . . . . .
H13A H 0.452642 0.512134 0.188335 0.047 Uiso 1 1 calc R U . . .
C14 C 0.6119(5) 0.4094(2) 0.3681(2) 0.0418(11) Uani 1 1 d . . . . .
C15 C 0.5157(5) 0.3681(2) 0.3986(2) 0.0488(12) Uani 1 1 d . . . . .
C16 C 0.5320(6) 0.3551(3) 0.4658(3) 0.0645(15) Uani 1 1 d . . . . .
H16A H 0.469981 0.326621 0.487928 0.077 Uiso 1 1 calc R U . . .
C17 C 0.6355(7) 0.3827(4) 0.5005(3) 0.0756(19) Uani 1 1 d . . . . .
H17A H 0.644048 0.373192 0.546647 0.091 Uiso 1 1 calc R U . . .
C18 C 0.7297(6) 0.4246(3) 0.4699(3) 0.0655(15) Uani 1 1 d . . . . .
H18A H 0.801728 0.442870 0.495003 0.079 Uiso 1 1 calc R U . . .
C19 C 0.7172(5) 0.4394(2) 0.4025(2) 0.0484(12) Uani 1 1 d . . . . .
C20 C 0.3951(5) 0.3408(2) 0.3618(3) 0.0536(13) Uani 1 1 d . . . . .
H20A H 0.412684 0.344788 0.313120 0.064 Uiso 1 1 calc R U . . .
C21 C 0.3651(7) 0.2654(3) 0.3771(3) 0.0699(16) Uani 1 1 d . . . . .
H21A H 0.286362 0.250934 0.351827 0.105 Uiso 1 1 calc R U . . .
H21B H 0.441609 0.237354 0.364412 0.105 Uiso 1 1 calc R U . . .
H21C H 0.348398 0.260063 0.424684 0.105 Uiso 1 1 calc R U . . .
C22 C 0.2710(6) 0.3826(3) 0.3773(3) 0.0733(17) Uani 1 1 d . . . . .
H22A H 0.194617 0.363831 0.352850 0.110 Uiso 1 1 calc R U . . .
H22B H 0.253318 0.380770 0.425054 0.110 Uiso 1 1 calc R U . . .
H22C H 0.285197 0.430030 0.363829 0.110 Uiso 1 1 calc R U . . .
C23 C 0.8101(5) 0.4912(3) 0.3706(3) 0.0554(13) Uani 1 1 d . . . . .
H23A H 0.802274 0.485591 0.321324 0.067 Uiso 1 1 calc R U . . .
C24 C 0.9562(7) 0.4813(4) 0.3894(3) 0.088(2) Uani 1 1 d . . . . .
H24A H 1.010328 0.515994 0.367270 0.132 Uiso 1 1 calc R U . . .
H24B H 0.966830 0.485520 0.437602 0.132 Uiso 1 1 calc R U . . .
H24C H 0.985433 0.435865 0.375289 0.132 Uiso 1 1 calc R U . . .
C25 C 0.7646(8) 0.5636(3) 0.3875(3) 0.086(2) Uani 1 1 d . . . . .
H25A H 0.824756 0.596622 0.366779 0.129 Uiso 1 1 calc R U . . .
H25B H 0.673881 0.570754 0.370736 0.129 Uiso 1 1 calc R U . . .
H25C H 0.766242 0.569854 0.435780 0.129 Uiso 1 1 calc R U . . .
C26 C 0.6206(4) 0.4275(2) 0.1225(2) 0.0363(10) Uani 1 1 d . . . . .
C27 C 0.5331(5) 0.3869(2) 0.0852(2) 0.0386(10) Uani 1 1 d . . . . .
C28 C 0.5504(5) 0.3850(3) 0.0168(2) 0.0478(12) Uani 1 1 d . . . . .
H28A H 0.491696 0.358413 -0.009762 0.057 Uiso 1 1 calc R U . . .
C29 C 0.6520(5) 0.4213(3) -0.0134(2) 0.0528(13) Uani 1 1 d . . . . .
H29A H 0.663074 0.419064 -0.060183 0.063 Uiso 1 1 calc R U . . .
C30 C 0.7375(5) 0.4609(3) 0.0250(2) 0.0504(12) Uani 1 1 d . . . . .
H30A H 0.806646 0.485642 0.003914 0.060 Uiso 1 1 calc R U . . .
C31 C 0.7244(5) 0.4652(2) 0.0934(2) 0.0397(10) Uani 1 1 d . . . . .
C32 C 0.8156(5) 0.5115(2) 0.1338(2) 0.0448(11) Uani 1 1 d . . . . .
H32A H 0.798050 0.502160 0.181820 0.054 Uiso 1 1 calc R U . . .
C33 C 0.9601(6) 0.4980(3) 0.1221(3) 0.0711(17) Uani 1 1 d . . . . .
H33A H 1.013920 0.529150 0.149272 0.107 Uiso 1 1 calc R U . . .
H33B H 0.980963 0.450844 0.134210 0.107 Uiso 1 1 calc R U . . .
H33C H 0.980268 0.505301 0.075038 0.107 Uiso 1 1 calc R U . . .
C34 C 0.7798(8) 0.5864(3) 0.1208(3) 0.0798(19) Uani 1 1 d . . . . .
H34A H 0.684710 0.593443 0.129009 0.120 Uiso 1 1 calc R U . . .
H34B H 0.832019 0.615720 0.150622 0.120 Uiso 1 1 calc R U . . .
H34C H 0.799930 0.597952 0.074620 0.120 Uiso 1 1 calc R U . . .
C35 C 0.4142(5) 0.3516(2) 0.1172(2) 0.0462(11) Uani 1 1 d . . . . .
H35A H 0.432052 0.348560 0.166004 0.055 Uiso 1 1 calc R U . . .
C36 C 0.3919(6) 0.2786(3) 0.0910(3) 0.0617(15) Uani 1 1 d . . . . .
H36A H 0.314694 0.258452 0.113153 0.093 Uiso 1 1 calc R U . . .
H36B H 0.375810 0.280019 0.043003 0.093 Uiso 1 1 calc R U . . .
H36C H 0.471125 0.250932 0.100334 0.093 Uiso 1 1 calc R U . . .
C37 C 0.2870(6) 0.3934(3) 0.1071(3) 0.0635(15) Uani 1 1 d . . . . .
H37A H 0.212014 0.369914 0.128006 0.095 Uiso 1 1 calc R U . . .
H37B H 0.298371 0.438456 0.127507 0.095 Uiso 1 1 calc R U . . .
H37C H 0.269191 0.398771 0.059522 0.095 Uiso 1 1 calc R U . . .
C38 C 0.9191(7) 0.3129(3) 0.0506(3) 0.0651(15) Uani 1 1 d . . . . .
H38A H 0.945141 0.355477 0.073557 0.078 Uiso 1 1 calc R U . A 1
H38B H 0.820827 0.310766 0.046972 0.078 Uiso 1 1 calc R U . A 1
C39 C 0.983(5) 0.3075(16) -0.0163(13) 0.118(14) Uani 0.31(3) 1 d . . P B 1
H39A H 0.928223 0.329985 -0.050830 0.141 Uiso 0.31(3) 1 calc R U P B 1
H39B H 1.072884 0.328631 -0.015821 0.141 Uiso 0.31(3) 1 calc R U P B 1
C39' C 0.8743(18) 0.2805(6) -0.0134(4) 0.080(5) Uani 0.69(3) 1 d . . P B 2
H39C H 0.861490 0.314888 -0.048774 0.096 Uiso 0.69(3) 1 calc R U P B 2
H39D H 0.790701 0.254479 -0.007512 0.096 Uiso 0.69(3) 1 calc R U P B 2
C40 C 0.9927(9) 0.2327(4) -0.0288(3) 0.094(2) Uani 1 1 d . . . . .
H40A H 0.906140 0.213919 -0.043814 0.113 Uiso 1 1 calc R U . B 1
H40B H 1.061240 0.222368 -0.062503 0.113 Uiso 1 1 calc R U . B 1
C41 C 1.0308(6) 0.2055(3) 0.0365(3) 0.0616(15) Uani 1 1 d . . . . .
H41A H 1.128888 0.203828 0.041455 0.074 Uiso 1 1 calc R U . . .
H41B H 0.994647 0.158964 0.042742 0.074 Uiso 1 1 calc R U . . .
B3 B 0.8920(6) 0.2265(3) 0.2860(3) 0.0418(12) Uani 1 1 d . . . . .
H3 H 0.976894 0.251937 0.312401 0.050 Uiso 1 1 calc R U . . .
B4 B 0.7263(6) 0.2310(2) 0.3151(3) 0.0408(12) Uani 1 1 d . . . . .
H4 H 0.700907 0.258614 0.362056 0.049 Uiso 1 1 calc R U . . .
B5 B 0.6196(5) 0.2317(2) 0.2451(3) 0.0391(11) Uani 1 1 d . . . . .
H5 H 0.522549 0.259781 0.245161 0.047 Uiso 1 1 calc R U . . .
B6 B 0.7217(5) 0.2276(2) 0.1741(3) 0.0382(11) Uani 1 1 d . . . . .
H6 H 0.694457 0.254032 0.126642 0.046 Uiso 1 1 calc R U . . .
B7 B 0.9111(5) 0.1472(2) 0.2447(3) 0.0407(11) Uani 1 1 d . . . . .
H7 H 1.008451 0.119328 0.244651 0.049 Uiso 1 1 calc R U . . .
B8 B 0.8115(6) 0.1519(3) 0.3166(3) 0.0472(13) Uani 1 1 d . . . . .
H8 H 0.842012 0.127176 0.364417 0.057 Uiso 1 1 calc R U . . .
B9 B 0.6426(6) 0.1549(3) 0.2900(3) 0.0473(13) Uani 1 1 d . . . . .
H9 H 0.560832 0.131840 0.320169 0.057 Uiso 1 1 calc R U . . .
B10 B 0.6389(6) 0.1532(3) 0.2016(3) 0.0442(13) Uani 1 1 d . . . . .
H10 H 0.555155 0.129499 0.172793 0.053 Uiso 1 1 calc R U . . .
B11 B 0.8044(6) 0.1481(3) 0.1749(3) 0.0437(13) Uani 1 1 d . . . . .
H11 H 0.830608 0.120841 0.127874 0.052 Uiso 1 1 calc R U . . .
B12 B 0.7571(5) 0.1034(2) 0.2466(3) 0.0454(12) Uani 1 1 d . . . . .
H12 H 0.751533 0.046417 0.247977 0.054 Uiso 1 1 calc R U . . .
B13 B 0.7864(5) 0.3544(2) 0.2399(3) 0.0428(12) Uani 1 1 d . . . . .
H13B H 0.847870 0.368585 0.275957 0.051 Uiso 1 1 calc R U . . .
H13C H 0.830289 0.365538 0.197322 0.051 Uiso 1 1 calc R U . . .
B14 B 1.0068(6) 0.2532(3) 0.1613(3) 0.0487(13) Uani 1 1 d . . . . .
H14A H 1.023180 0.300468 0.176530 0.058 Uiso 1 1 calc R U . . .
H14B H 1.088378 0.226146 0.169672 0.058 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C38 1.460(6) . ?
O1 C41 1.469(6) . ?
O1 B14 1.579(7) . ?
N1 C11 1.350(5) . ?
N1 C12 1.374(5) . ?
N1 C14 1.452(5) . ?
N2 C11 1.379(5) . ?
N2 C13 1.387(5) . ?
N2 C26 1.436(5) . ?
C1 B13 1.633(6) . ?
C1 B5 1.704(6) . ?
C1 B4 1.704(6) . ?
C1 B6 1.717(6) . ?
C1 B3 1.730(6) . ?
C1 C2 1.737(6) . ?
C2 B14 1.620(7) . ?
C2 B3 1.703(6) . ?
C2 B7 1.706(6) . ?
C2 B11 1.714(7) . ?
C2 B6 1.715(7) . ?
C11 B13 1.618(6) . ?
C12 C13 1.323(6) . ?
C14 C19 1.392(7) . ?
C14 C15 1.405(7) . ?
C15 C16 1.385(7) . ?
C15 C20 1.513(7) . ?
C16 C17 1.362(8) . ?
C17 C18 1.399(8) . ?
C18 C19 1.393(7) . ?
C19 C23 1.524(7) . ?
C20 C22 1.526(8) . ?
C20 C21 1.540(7) . ?
C23 C24 1.526(8) . ?
C23 C25 1.532(8) . ?
C26 C27 1.401(6) . ?
C26 C31 1.408(6) . ?
C27 C28 1.390(6) . ?
C27 C35 1.526(7) . ?
C28 C29 1.387(7) . ?
C29 C30 1.390(7) . ?
C30 C31 1.386(6) . ?
C31 C32 1.523(6) . ?
C32 C33 1.495(8) . ?
C32 C34 1.535(7) . ?
C35 C37 1.531(7) . ?
C35 C36 1.541(6) . ?
C38 C39 1.50(3) . ?
C38 C39' 1.503(11) . ?
C39 C40 1.49(3) . ?
C39' C40 1.547(14) . ?
C40 C41 1.469(8) . ?
B3 B4 1.771(8) . ?
B3 B7 1.774(7) . ?
B3 B8 1.783(7) . ?
B4 B5 1.766(7) . ?
B4 B8 1.772(7) . ?
B4 B9 1.784(8) . ?
B5 B6 1.765(7) . ?
B5 B9 1.772(7) . ?
B5 B10 1.783(7) . ?
B6 B11 1.767(7) . ?
B6 B10 1.770(7) . ?
B7 B11 1.763(8) . ?
B7 B8 1.767(8) . ?
B7 B12 1.770(7) . ?
B8 B9 1.775(9) . ?
B8 B12 1.783(8) . ?
B9 B12 1.767(8) . ?
B9 B10 1.780(8) . ?
B10 B11 1.753(8) . ?
B10 B12 1.780(7) . ?
B11 B12 1.757(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C38 O1 C41 110.4(4) . . ?
C38 O1 B14 122.3(4) . . ?
C41 O1 B14 124.1(4) . . ?
C11 N1 C12 111.1(3) . . ?
C11 N1 C14 128.0(4) . . ?
C12 N1 C14 121.0(3) . . ?
C11 N2 C13 110.3(3) . . ?
C11 N2 C26 129.6(3) . . ?
C13 N2 C26 120.1(3) . . ?
B13 C1 B5 123.2(3) . . ?
B13 C1 B4 122.2(4) . . ?
B5 C1 B4 62.4(3) . . ?
B13 C1 B6 119.3(4) . . ?
B5 C1 B6 62.1(3) . . ?
B4 C1 B6 112.3(3) . . ?
B13 C1 B3 117.6(4) . . ?
B5 C1 B3 112.4(3) . . ?
B4 C1 B3 62.1(3) . . ?
B6 C1 B3 109.8(3) . . ?
B13 C1 C2 118.9(3) . . ?
B5 C1 C2 108.9(3) . . ?
B4 C1 C2 108.3(3) . . ?
B6 C1 C2 59.5(3) . . ?
B3 C1 C2 58.8(3) . . ?
B14 C2 B3 115.9(4) . . ?
B14 C2 B7 117.6(4) . . ?
B3 C2 B7 62.7(3) . . ?
B14 C2 B11 121.5(4) . . ?
B3 C2 B11 112.9(4) . . ?
B7 C2 B11 62.0(3) . . ?
B14 C2 B6 122.3(4) . . ?
B3 C2 B6 111.2(4) . . ?
B7 C2 B6 112.6(4) . . ?
B11 C2 B6 62.0(3) . . ?
B14 C2 C1 121.5(3) . . ?
B3 C2 C1 60.4(3) . . ?
B7 C2 C1 110.2(3) . . ?
B11 C2 C1 109.4(4) . . ?
B6 C2 C1 59.6(3) . . ?
N1 C11 N2 103.8(3) . . ?
N1 C11 B13 130.4(4) . . ?
N2 C11 B13 123.9(4) . . ?
C13 C12 N1 108.1(4) . . ?
C12 C13 N2 106.7(4) . . ?
C19 C14 C15 123.3(4) . . ?
C19 C14 N1 118.1(4) . . ?
C15 C14 N1 118.2(4) . . ?
C16 C15 C14 117.1(5) . . ?
C16 C15 C20 120.2(5) . . ?
C14 C15 C20 122.7(4) . . ?
C17 C16 C15 121.0(5) . . ?
C16 C17 C18 121.5(5) . . ?
C19 C18 C17 119.7(5) . . ?
C14 C19 C18 117.4(5) . . ?
C14 C19 C23 122.5(4) . . ?
C18 C19 C23 120.0(5) . . ?
C15 C20 C22 111.2(4) . . ?
C15 C20 C21 113.5(5) . . ?
C22 C20 C21 108.3(5) . . ?
C19 C23 C24 113.6(5) . . ?
C19 C23 C25 109.9(5) . . ?
C24 C23 C25 110.5(5) . . ?
C27 C26 C31 122.7(4) . . ?
C27 C26 N2 118.5(4) . . ?
C31 C26 N2 118.6(4) . . ?
C28 C27 C26 117.6(4) . . ?
C28 C27 C35 120.6(4) . . ?
C26 C27 C35 121.5(4) . . ?
C29 C28 C27 121.2(4) . . ?
C28 C29 C30 119.7(4) . . ?
C31 C30 C29 121.7(5) . . ?
C30 C31 C26 117.1(4) . . ?
C30 C31 C32 120.5(4) . . ?
C26 C31 C32 122.4(4) . . ?
C33 C32 C31 113.0(4) . . ?
C33 C32 C34 111.6(5) . . ?
C31 C32 C34 109.9(4) . . ?
C27 C35 C37 110.8(4) . . ?
C27 C35 C36 113.0(4) . . ?
C37 C35 C36 109.5(4) . . ?
O1 C38 C39 101.9(11) . . ?
O1 C38 C39' 99.7(5) . . ?
C40 C39 C38 104.4(18) . . ?
C38 C39' C40 101.7(9) . . ?
C41 C40 C39 102.9(11) . . ?
C41 C40 C39' 103.7(6) . . ?
C40 C41 O1 104.9(5) . . ?
C2 B3 C1 60.8(3) . . ?
C2 B3 B4 106.8(4) . . ?
C1 B3 B4 58.2(3) . . ?
C2 B3 B7 58.7(3) . . ?
C1 B3 B7 107.3(4) . . ?
B4 B3 B7 107.7(4) . . ?
C2 B3 B8 105.6(4) . . ?
C1 B3 B8 105.6(4) . . ?
B4 B3 B8 59.8(3) . . ?
B7 B3 B8 59.5(3) . . ?
C1 B4 B5 58.8(3) . . ?
C1 B4 B3 59.7(3) . . ?
B5 B4 B3 107.6(4) . . ?
C1 B4 B8 107.3(4) . . ?
B5 B4 B8 108.1(4) . . ?
B3 B4 B8 60.5(3) . . ?
C1 B4 B9 106.1(4) . . ?
B5 B4 B9 59.9(3) . . ?
B3 B4 B9 107.8(4) . . ?
B8 B4 B9 59.9(3) . . ?
C1 B5 B6 59.3(3) . . ?
C1 B5 B4 58.8(3) . . ?
B6 B5 B4 107.1(3) . . ?
C1 B5 B9 106.6(4) . . ?
B6 B5 B9 107.5(3) . . ?
B4 B5 B9 60.6(3) . . ?
C1 B5 B10 107.0(4) . . ?
B6 B5 B10 59.9(3) . . ?
B4 B5 B10 108.5(4) . . ?
B9 B5 B10 60.1(3) . . ?
C2 B6 C1 60.8(3) . . ?
C2 B6 B5 107.1(3) . . ?
C1 B6 B5 58.6(3) . . ?
C2 B6 B11 59.0(3) . . ?
C1 B6 B11 107.9(4) . . ?
B5 B6 B11 108.0(4) . . ?
C2 B6 B10 106.2(3) . . ?
C1 B6 B10 107.0(4) . . ?
B5 B6 B10 60.6(3) . . ?
B11 B6 B10 59.4(3) . . ?
C2 B7 B11 59.2(3) . . ?
C2 B7 B8 106.2(3) . . ?
B11 B7 B8 107.9(4) . . ?
C2 B7 B12 106.2(4) . . ?
B11 B7 B12 59.7(3) . . ?
B8 B7 B12 60.6(3) . . ?
C2 B7 B3 58.6(3) . . ?
B11 B7 B3 107.3(3) . . ?
B8 B7 B3 60.5(3) . . ?
B12 B7 B3 108.6(4) . . ?
B7 B8 B4 107.9(4) . . ?
B7 B8 B9 107.5(4) . . ?
B4 B8 B9 60.4(3) . . ?
B7 B8 B12 59.8(3) . . ?
B4 B8 B12 108.0(4) . . ?
B9 B8 B12 59.5(3) . . ?
B7 B8 B3 60.0(3) . . ?
B4 B8 B3 59.7(3) . . ?
B9 B8 B3 107.6(4) . . ?
B12 B8 B3 107.6(4) . . ?
B12 B9 B5 108.5(4) . . ?
B12 B9 B8 60.4(3) . . ?
B5 B9 B8 107.7(4) . . ?
B12 B9 B10 60.3(3) . . ?
B5 B9 B10 60.2(3) . . ?
B8 B9 B10 108.3(4) . . ?
B12 B9 B4 108.2(4) . . ?
B5 B9 B4 59.6(3) . . ?
B8 B9 B4 59.7(3) . . ?
B10 B9 B4 107.8(4) . . ?
B11 B10 B6 60.2(3) . . ?
B11 B10 B12 59.6(3) . . ?
B6 B10 B12 107.4(4) . . ?
B11 B10 B9 107.1(4) . . ?
B6 B10 B9 106.9(4) . . ?
B12 B10 B9 59.5(3) . . ?
B11 B10 B5 107.8(4) . . ?
B6 B10 B5 59.6(3) . . ?
B12 B10 B5 107.4(4) . . ?
B9 B10 B5 59.6(3) . . ?
C2 B11 B10 107.0(4) . . ?
C2 B11 B12 106.4(4) . . ?
B10 B11 B12 61.0(3) . . ?
C2 B11 B7 58.7(3) . . ?
B10 B11 B7 109.2(4) . . ?
B12 B11 B7 60.4(3) . . ?
C2 B11 B6 59.0(3) . . ?
B10 B11 B6 60.4(3) . . ?
B12 B11 B6 108.6(4) . . ?
B7 B11 B6 107.4(4) . . ?
B11 B12 B9 107.5(4) . . ?
B11 B12 B7 60.0(3) . . ?
B9 B12 B7 107.7(4) . . ?
B11 B12 B10 59.4(3) . . ?
B9 B12 B10 60.3(3) . . ?
B7 B12 B10 107.6(3) . . ?
B11 B12 B8 107.5(4) . . ?
B9 B12 B8 60.0(3) . . ?
B7 B12 B8 59.6(3) . . ?
B10 B12 B8 108.0(4) . . ?
C11 B13 C1 118.0(4) . . ?
O1 B14 C2 109.0(4) . . ?

_refine_diff_density_max         0.727
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.077



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_9
_database_code_depnum_ccdc_archive 'CCDC 2102179'
loop_
_audit_author_name
_audit_author_address
'Hoi-Shan Chan'
;The Chinese University of Hong Kong
Hong Kong
;
_audit_update_record             
;
2021-08-09 deposited with the CCDC.	2021-09-09 downloaded from the CCDC.
;
_audit_creation_date             2020-05-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H46 B11 Br N2 O2, C7 H8'
_chemical_formula_sum            'C37 H54 B11 Br N2 O2'
_chemical_formula_weight         757.64
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0073 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.9502 1.0410 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.2696(3)
_cell_length_b                   17.6298(6)
_cell_length_c                   24.8027(8)
_cell_angle_alpha                90
_cell_angle_beta                 99.170(2)
_cell_angle_gamma                90
_cell_volume                     4433.2(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9939
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      54.96
_cell_measurement_theta_min      3.14
_shelx_estimated_absorpt_T_max   0.980
_shelx_estimated_absorpt_T_min   0.905
_exptl_absorpt_coefficient_mu    1.017
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.4592
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1481 before and 0.0935 after correction.
The Ratio of minimum to maximum transmission is 0.6116.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.135
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0703
_diffrn_reflns_av_unetI/netI     0.0597
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            32267
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         55.022
_diffrn_reflns_theta_min         3.140
_diffrn_ambient_temperature      169.98
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7072
_reflns_number_total             8410
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.842
_refine_diff_density_min         -1.264
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         8410
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0593
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0725P)²+8.3910P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1537
_refine_ls_wR_factor_ref         0.1614
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C13(H13), C16(H16), C25(H25), C28(H28)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C21(H21), C22(H22), C23(H23),
 C31(H31), C32(H32), C33(H33), C34(H34), C35(H35)
2.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C), C30(H30A,
 H30B,H30C), C37(H37A,H37B,H37C)
2.d Boron cage BH refined with riding coordinates:
 B3(H3), B4(H4), B5(H5A), B6(H6A), B7(H7), B8(H8), B9(H9A), B10(H10A),
 B11(H11A), B12(H12)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.40948(3) 0.54047(2) 0.62588(2) 0.02735(13) Uani 1 1 d . . . . .
O1 O 0.0998(2) 0.74161(15) 0.63329(9) 0.0348(6) Uani 1 1 d . . . . .
O2 O 0.29554(19) 0.68893(12) 0.62747(8) 0.0224(5) Uani 1 1 d . . . . .
N1 N 0.5476(2) 0.72119(14) 0.59519(9) 0.0183(5) Uani 1 1 d . . . . .
N2 N 0.6725(2) 0.67893(14) 0.66710(9) 0.0186(5) Uani 1 1 d . . . . .
C1 C 0.2298(3) 0.68804(17) 0.71330(11) 0.0190(6) Uani 1 1 d . . . . .
C2 C 0.3709(3) 0.64282(16) 0.72110(11) 0.0165(6) Uani 1 1 d . . . . .
C3 C 0.1989(3) 0.71031(18) 0.65389(12) 0.0226(6) Uani 1 1 d . . . . .
C4 C 0.5439(3) 0.68587(16) 0.64383(11) 0.0176(6) Uani 1 1 d . . . . .
C5 C 0.6762(3) 0.73484(18) 0.58845(12) 0.0245(7) Uani 1 1 d . . . . .
H5 H 0.704198 0.758399 0.557807 0.029 Uiso 1 1 calc R . . . .
C6 C 0.7544(3) 0.70882(18) 0.63300(12) 0.0236(6) Uani 1 1 d . . . . .
H6 H 0.848040 0.710508 0.639945 0.028 Uiso 1 1 calc R . . . .
C7 C 0.4397(3) 0.75012(18) 0.55497(11) 0.0216(6) Uani 1 1 d . . . . .
C8 C 0.3864(3) 0.82045(18) 0.56554(12) 0.0253(7) Uani 1 1 d . . . . .
C9 C 0.2902(4) 0.8499(2) 0.52565(13) 0.0379(9) Uani 1 1 d . . . . .
H9 H 0.250195 0.896971 0.531810 0.045 Uiso 1 1 calc R . . . .
C10 C 0.2513(4) 0.8120(2) 0.47703(14) 0.0427(10) Uani 1 1 d . . . . .
H10 H 0.186468 0.833729 0.449831 0.051 Uiso 1 1 calc R . . . .
C11 C 0.3059(4) 0.7428(2) 0.46778(13) 0.0372(9) Uani 1 1 d . . . . .
H11 H 0.277551 0.717369 0.434211 0.045 Uiso 1 1 calc R . . . .
C12 C 0.4024(3) 0.70919(19) 0.50666(12) 0.0265(7) Uani 1 1 d . . . . .
C13 C 0.4635(3) 0.6338(2) 0.49549(12) 0.0297(7) Uani 1 1 d . . . . .
H13 H 0.510056 0.613716 0.531112 0.036 Uiso 1 1 calc R . . . .
C14 C 0.3601(4) 0.5752(2) 0.47194(15) 0.0435(9) Uani 1 1 d . . . . .
H14A H 0.296957 0.567943 0.497263 0.065 Uiso 1 1 calc GR . . . .
H14B H 0.403646 0.526882 0.466760 0.065 Uiso 1 1 calc GR . . . .
H14C H 0.313324 0.593176 0.436725 0.065 Uiso 1 1 calc GR . . . .
C15 C 0.5665(4) 0.6438(2) 0.45760(15) 0.0400(9) Uani 1 1 d . . . . .
H15A H 0.523182 0.662198 0.421921 0.060 Uiso 1 1 calc GR . . . .
H15B H 0.609089 0.595004 0.453064 0.060 Uiso 1 1 calc GR . . . .
H15C H 0.633083 0.680676 0.473587 0.060 Uiso 1 1 calc GR . . . .
C16 C 0.4319(3) 0.86383(19) 0.61866(13) 0.0297(7) Uani 1 1 d . . . . .
H16 H 0.461451 0.825374 0.647676 0.036 Uiso 1 1 calc R . . . .
C17 C 0.5501(4) 0.9140(2) 0.61381(19) 0.0500(10) Uani 1 1 d . . . . .
H17A H 0.620535 0.883152 0.602620 0.075 Uiso 1 1 calc GR . . . .
H17B H 0.582028 0.937657 0.649216 0.075 Uiso 1 1 calc GR . . . .
H17C H 0.523852 0.953579 0.586474 0.075 Uiso 1 1 calc GR . . . .
C18 C 0.3237(4) 0.9105(2) 0.63773(16) 0.0439(10) Uani 1 1 d . . . . .
H18A H 0.296322 0.951056 0.611327 0.066 Uiso 1 1 calc GR . . . .
H18B H 0.356785 0.932776 0.673485 0.066 Uiso 1 1 calc GR . . . .
H18C H 0.247968 0.877776 0.640685 0.066 Uiso 1 1 calc GR . . . .
C19 C 0.7287(3) 0.65564(17) 0.72201(11) 0.0187(6) Uani 1 1 d . . . . .
C20 C 0.7614(3) 0.57943(17) 0.73168(12) 0.0196(6) Uani 1 1 d . . . . .
C21 C 0.8206(3) 0.56023(18) 0.78463(13) 0.0241(6) Uani 1 1 d . . . . .
H21 H 0.840793 0.508659 0.793368 0.029 Uiso 1 1 calc R . . . .
C22 C 0.8503(3) 0.6154(2) 0.82462(12) 0.0271(7) Uani 1 1 d . . . . .
H22 H 0.889868 0.601235 0.860456 0.032 Uiso 1 1 calc R . . . .
C23 C 0.8227(3) 0.69027(19) 0.81270(12) 0.0256(7) Uani 1 1 d . . . . .
H23 H 0.846359 0.727419 0.840264 0.031 Uiso 1 1 calc R . . . .
C24 C 0.7609(3) 0.71311(18) 0.76120(12) 0.0213(6) Uani 1 1 d . . . . .
C25 C 0.7317(3) 0.79661(18) 0.74957(14) 0.0278(7) Uani 1 1 d . . . . .
H25 H 0.663600 0.800175 0.716018 0.033 Uiso 1 1 calc R . . . .
C26 C 0.8559(4) 0.8386(2) 0.73836(18) 0.0410(9) Uani 1 1 d . . . . .
H26A H 0.924249 0.835724 0.770740 0.061 Uiso 1 1 calc GR . . . .
H26B H 0.834246 0.891860 0.729907 0.061 Uiso 1 1 calc GR . . . .
H26C H 0.888375 0.814956 0.707297 0.061 Uiso 1 1 calc GR . . . .
C27 C 0.6775(4) 0.8367(2) 0.79629(16) 0.0390(9) Uani 1 1 d . . . . .
H27A H 0.603687 0.807333 0.806142 0.059 Uiso 1 1 calc GR . . . .
H27B H 0.646826 0.887555 0.784478 0.059 Uiso 1 1 calc GR . . . .
H27C H 0.747306 0.840679 0.828068 0.059 Uiso 1 1 calc GR . . . .
C28 C 0.7455(3) 0.51982(17) 0.68654(13) 0.0238(6) Uani 1 1 d . . . . .
H28 H 0.684610 0.540768 0.654519 0.029 Uiso 1 1 calc R . . . .
C29 C 0.6854(4) 0.44613(19) 0.70399(15) 0.0357(8) Uani 1 1 d . . . . .
H29A H 0.746422 0.422621 0.733702 0.054 Uiso 1 1 calc GR . . . .
H29B H 0.669539 0.411280 0.672857 0.054 Uiso 1 1 calc GR . . . .
H29C H 0.601726 0.457305 0.716596 0.054 Uiso 1 1 calc GR . . . .
C30 C 0.8794(3) 0.5052(2) 0.66868(16) 0.0413(9) Uani 1 1 d . . . . .
H30A H 0.913193 0.552651 0.655617 0.062 Uiso 1 1 calc GR . . . .
H30B H 0.869039 0.467591 0.639217 0.062 Uiso 1 1 calc GR . . . .
H30C H 0.941677 0.486059 0.699771 0.062 Uiso 1 1 calc GR . . . .
B1 B 0.4092(3) 0.6465(2) 0.65873(12) 0.0191(7) Uani 1 1 d . . . . .
B3 B 0.3659(3) 0.73227(19) 0.74880(14) 0.0196(7) Uani 1 1 d . . . . .
H3 H 0.417760 0.782697 0.734759 0.024 Uiso 1 1 calc R . . . .
B4 B 0.2062(3) 0.7400(2) 0.76857(14) 0.0231(7) Uani 1 1 d . . . . .
H4 H 0.153183 0.795630 0.767596 0.028 Uiso 1 1 calc R . . . .
B5 B 0.1196(3) 0.6539(2) 0.75079(14) 0.0228(7) Uani 1 1 d . . . . .
H5A H 0.009877 0.653497 0.738254 0.027 Uiso 1 1 calc R . . . .
B6 B 0.2241(3) 0.5920(2) 0.72012(14) 0.0212(7) Uani 1 1 d . . . . .
H6A H 0.183258 0.550707 0.687408 0.025 Uiso 1 1 calc R . . . .
B7 B 0.3667(3) 0.5710(2) 0.76781(14) 0.0228(7) Uani 1 1 d . . . . .
H7 H 0.420401 0.515874 0.766854 0.027 Uiso 1 1 calc R . . . .
B8 B 0.4520(3) 0.6571(2) 0.78597(13) 0.0222(7) Uani 1 1 d . . . . .
H8 H 0.562058 0.657706 0.797332 0.027 Uiso 1 1 calc R . . . .
B9 B 0.3482(3) 0.7189(2) 0.81748(14) 0.0236(7) Uani 1 1 d . . . . .
H9A H 0.389200 0.760510 0.849874 0.028 Uiso 1 1 calc R . . . .
B10 B 0.1964(3) 0.6700(2) 0.81907(14) 0.0252(8) Uani 1 1 d . . . . .
H10A H 0.137446 0.679517 0.852769 0.030 Uiso 1 1 calc R . . . .
B11 B 0.2070(3) 0.5785(2) 0.78864(14) 0.0240(7) Uani 1 1 d . . . . .
H11A H 0.154958 0.527837 0.802141 0.029 Uiso 1 1 calc R . . . .
B12 B 0.3477(4) 0.6188(2) 0.82971(14) 0.0264(8) Uani 1 1 d . . . . .
H12 H 0.388253 0.594317 0.870620 0.032 Uiso 1 1 calc R . . . .
C31 C 0.9103(6) 0.8516(4) 0.5158(3) 0.093(2) Uani 1 1 d . . . . .
H31 H 0.992714 0.831612 0.532602 0.111 Uiso 1 1 calc R . . . .
C32 C 0.8306(10) 0.8137(4) 0.4696(3) 0.095(2) Uani 1 1 d . . . . .
H32 H 0.861365 0.769225 0.454073 0.113 Uiso 1 1 calc R . . . .
C33 C 0.7115(10) 0.8439(6) 0.4497(3) 0.100(3) Uani 1 1 d . . . . .
H33 H 0.658798 0.819234 0.419838 0.119 Uiso 1 1 calc R . . . .
C34 C 0.6674(9) 0.9027(6) 0.4686(4) 0.116(3) Uani 1 1 d . . . . .
H34 H 0.581642 0.919946 0.453557 0.139 Uiso 1 1 calc R . . . .
C35 C 0.7381(6) 0.9420(4) 0.5096(3) 0.0814(18) Uani 1 1 d . . . . .
H35 H 0.701758 0.987314 0.521704 0.098 Uiso 1 1 calc R . . . .
C36 C 0.8592(6) 0.9196(3) 0.5344(2) 0.0669(14) Uani 1 1 d . . . . .
C37 C 0.9292(12) 0.9656(7) 0.5787(4) 0.178(6) Uani 1 1 d . . . . .
H37A H 0.985443 1.002471 0.563809 0.268 Uiso 1 1 calc GR . . . .
H37B H 0.983952 0.932730 0.605007 0.268 Uiso 1 1 calc GR . . . .
H37C H 0.865260 0.992572 0.597113 0.268 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 B1 2.039(4) . ?
O1 C3 1.198(4) . ?
O2 C3 1.328(4) . ?
O2 B1 1.496(4) . ?
N1 C4 1.363(4) . ?
N1 C5 1.378(4) . ?
N1 C7 1.460(4) . ?
N2 C4 1.360(4) . ?
N2 C6 1.388(4) . ?
N2 C19 1.451(4) . ?
C1 C2 1.638(4) . ?
C1 C3 1.509(4) . ?
C1 B3 1.716(4) . ?
C1 B4 1.698(4) . ?
C1 B5 1.686(4) . ?
C1 B6 1.704(5) . ?
C2 B1 1.657(4) . ?
C2 B3 1.724(4) . ?
C2 B6 1.751(4) . ?
C2 B7 1.721(4) . ?
C2 B8 1.709(4) . ?
C4 B1 1.642(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.339(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.397(4) . ?
C7 C12 1.399(4) . ?
C8 C9 1.383(5) . ?
C8 C16 1.531(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.381(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.376(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.399(5) . ?
C12 C13 1.514(5) . ?
C13 H13 1.0000 . ?
C13 C14 1.530(5) . ?
C13 C15 1.533(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16 1.0000 . ?
C16 C17 1.522(5) . ?
C16 C18 1.518(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.396(4) . ?
C19 C24 1.406(4) . ?
C20 C21 1.398(4) . ?
C20 C28 1.525(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.388(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.372(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.392(4) . ?
C24 C25 1.521(4) . ?
C25 H25 1.0000 . ?
C25 C26 1.538(5) . ?
C25 C27 1.535(5) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28 1.0000 . ?
C28 C29 1.530(4) . ?
C28 C30 1.532(4) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
B3 H3 1.1200 . ?
B3 B4 1.790(5) . ?
B3 B8 1.769(5) . ?
B3 B9 1.758(5) . ?
B4 H4 1.1200 . ?
B4 B5 1.780(5) . ?
B4 B9 1.781(5) . ?
B4 B10 1.772(5) . ?
B5 H5A 1.1200 . ?
B5 B6 1.783(5) . ?
B5 B10 1.774(5) . ?
B5 B11 1.784(5) . ?
B6 H6A 1.1200 . ?
B6 B7 1.769(5) . ?
B6 B11 1.752(5) . ?
B7 H7 1.1200 . ?
B7 B8 1.774(5) . ?
B7 B11 1.801(5) . ?
B7 B12 1.789(5) . ?
B8 H8 1.1200 . ?
B8 B9 1.789(5) . ?
B8 B12 1.776(5) . ?
B9 H9A 1.1200 . ?
B9 B10 1.786(5) . ?
B9 B12 1.790(5) . ?
B10 H10A 1.1200 . ?
B10 B11 1.792(5) . ?
B10 B12 1.780(5) . ?
B11 H11A 1.1200 . ?
B11 B12 1.777(5) . ?
B12 H12 1.1200 . ?
C31 H31 0.9500 . ?
C31 C32 1.459(10) . ?
C31 C36 1.414(9) . ?
C32 H32 0.9500 . ?
C32 C33 1.353(11) . ?
C33 H33 0.9500 . ?
C33 C34 1.252(11) . ?
C34 H34 0.9500 . ?
C34 C35 1.345(11) . ?
C35 H35 0.9500 . ?
C35 C36 1.355(8) . ?
C36 C37 1.461(9) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 O2 B1 118.0(2) . . ?
C4 N1 C5 110.4(2) . . ?
C4 N1 C7 129.7(2) . . ?
C5 N1 C7 119.6(2) . . ?
C4 N2 C6 110.4(2) . . ?
C4 N2 C19 129.6(2) . . ?
C6 N2 C19 119.4(2) . . ?
C2 C1 B3 61.81(18) . . ?
C2 C1 B4 113.8(2) . . ?
C2 C1 B5 114.8(2) . . ?
C2 C1 B6 63.15(18) . . ?
C3 C1 C2 106.6(2) . . ?
C3 C1 B3 114.2(2) . . ?
C3 C1 B4 127.8(3) . . ?
C3 C1 B5 125.2(2) . . ?
C3 C1 B6 110.5(2) . . ?
B4 C1 B3 63.23(19) . . ?
B4 C1 B6 116.4(2) . . ?
B5 C1 B3 116.3(2) . . ?
B5 C1 B4 63.47(19) . . ?
B5 C1 B6 63.5(2) . . ?
B6 C1 B3 116.0(2) . . ?
C1 C2 B1 102.0(2) . . ?
C1 C2 B3 61.32(18) . . ?
C1 C2 B6 60.26(18) . . ?
C1 C2 B7 108.7(2) . . ?
C1 C2 B8 109.2(2) . . ?
B1 C2 B3 111.3(2) . . ?
B1 C2 B6 109.8(2) . . ?
B1 C2 B7 133.8(2) . . ?
B1 C2 B8 136.1(2) . . ?
B3 C2 B6 113.2(2) . . ?
B7 C2 B3 113.5(2) . . ?
B7 C2 B6 61.25(19) . . ?
B8 C2 B3 62.03(19) . . ?
B8 C2 B6 112.2(2) . . ?
B8 C2 B7 62.31(19) . . ?
O1 C3 O2 124.8(3) . . ?
O1 C3 C1 124.6(3) . . ?
O2 C3 C1 110.5(2) . . ?
N1 C4 B1 122.4(2) . . ?
N2 C4 N1 104.7(2) . . ?
N2 C4 B1 131.5(2) . . ?
N1 C5 H5 126.3 . . ?
C6 C5 N1 107.5(3) . . ?
C6 C5 H5 126.3 . . ?
N2 C6 H6 126.5 . . ?
C5 C6 N2 106.9(3) . . ?
C5 C6 H6 126.5 . . ?
C8 C7 N1 117.3(3) . . ?
C8 C7 C12 123.8(3) . . ?
C12 C7 N1 118.7(3) . . ?
C7 C8 C16 122.0(3) . . ?
C9 C8 C7 117.1(3) . . ?
C9 C8 C16 120.9(3) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 C8 121.2(3) . . ?
C10 C9 H9 119.4 . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.3(3) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 119.2 . . ?
C10 C11 C12 121.5(3) . . ?
C12 C11 H11 119.2 . . ?
C7 C12 C11 116.0(3) . . ?
C7 C12 C13 123.0(3) . . ?
C11 C12 C13 121.0(3) . . ?
C12 C13 H13 107.6 . . ?
C12 C13 C14 112.3(3) . . ?
C12 C13 C15 111.0(3) . . ?
C14 C13 H13 107.6 . . ?
C14 C13 C15 110.4(3) . . ?
C15 C13 H13 107.6 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C8 C16 H16 107.3 . . ?
C17 C16 C8 111.1(3) . . ?
C17 C16 H16 107.3 . . ?
C18 C16 C8 113.6(3) . . ?
C18 C16 H16 107.3 . . ?
C18 C16 C17 110.0(3) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 N2 118.8(3) . . ?
C20 C19 C24 123.4(3) . . ?
C24 C19 N2 117.3(3) . . ?
C19 C20 C21 116.8(3) . . ?
C19 C20 C28 122.8(3) . . ?
C21 C20 C28 120.2(3) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 C20 121.0(3) . . ?
C22 C21 H21 119.5 . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.4(3) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 119.2 . . ?
C22 C23 C24 121.6(3) . . ?
C24 C23 H23 119.2 . . ?
C19 C24 C25 123.3(3) . . ?
C23 C24 C19 116.6(3) . . ?
C23 C24 C25 120.1(3) . . ?
C24 C25 H25 108.0 . . ?
C24 C25 C26 110.8(3) . . ?
C24 C25 C27 112.7(3) . . ?
C26 C25 H25 108.0 . . ?
C27 C25 H25 108.0 . . ?
C27 C25 C26 109.0(3) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C20 C28 H28 108.0 . . ?
C20 C28 C29 112.2(3) . . ?
C20 C28 C30 109.4(3) . . ?
C29 C28 H28 108.0 . . ?
C29 C28 C30 111.1(3) . . ?
C30 C28 H28 108.0 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O2 B1 Br1 107.59(19) . . ?
O2 B1 C2 102.8(2) . . ?
O2 B1 C4 106.7(2) . . ?
C2 B1 Br1 110.7(2) . . ?
C4 B1 Br1 104.08(19) . . ?
C4 B1 C2 124.1(2) . . ?
C1 B3 C2 56.87(17) . . ?
C1 B3 H3 126.2 . . ?
C1 B3 B4 57.89(17) . . ?
C1 B3 B8 103.1(2) . . ?
C1 B3 B9 103.6(2) . . ?
C2 B3 H3 123.8 . . ?
C2 B3 B4 105.4(2) . . ?
C2 B3 B8 58.55(18) . . ?
C2 B3 B9 106.1(2) . . ?
B4 B3 H3 121.8 . . ?
B8 B3 H3 122.2 . . ?
B8 B3 B4 108.6(2) . . ?
B9 B3 H3 122.4 . . ?
B9 B3 B4 60.26(19) . . ?
B9 B3 B8 60.96(19) . . ?
C1 B4 B3 58.88(18) . . ?
C1 B4 H4 125.9 . . ?
C1 B4 B5 57.94(18) . . ?
C1 B4 B9 103.3(2) . . ?
C1 B4 B10 103.1(2) . . ?
B3 B4 H4 121.6 . . ?
B5 B4 B3 108.1(2) . . ?
B5 B4 H4 121.3 . . ?
B5 B4 B9 108.2(3) . . ?
B9 B4 B3 58.97(19) . . ?
B9 B4 H4 122.7 . . ?
B10 B4 B3 107.4(3) . . ?
B10 B4 H4 122.8 . . ?
B10 B4 B5 59.9(2) . . ?
B10 B4 B9 60.4(2) . . ?
C1 B5 B4 58.59(18) . . ?
C1 B5 H5A 125.6 . . ?
C1 B5 B6 58.76(18) . . ?
C1 B5 B10 103.5(2) . . ?
C1 B5 B11 103.3(2) . . ?
B4 B5 H5A 121.0 . . ?
B4 B5 B6 108.5(2) . . ?
B4 B5 B11 108.4(2) . . ?
B6 B5 H5A 121.7 . . ?
B6 B5 B11 58.83(19) . . ?
B10 B5 B4 59.8(2) . . ?
B10 B5 H5A 122.7 . . ?
B10 B5 B6 107.4(2) . . ?
B10 B5 B11 60.5(2) . . ?
B11 B5 H5A 122.8 . . ?
C1 B6 C2 56.59(17) . . ?
C1 B6 B5 57.77(18) . . ?
C1 B6 H6A 126.0 . . ?
C1 B6 B7 103.6(2) . . ?
C1 B6 B11 103.9(2) . . ?
C2 B6 B5 104.8(2) . . ?
C2 B6 H6A 124.4 . . ?
C2 B6 B7 58.53(18) . . ?
C2 B6 B11 105.9(2) . . ?
B5 B6 H6A 121.7 . . ?
B7 B6 B5 109.4(2) . . ?
B7 B6 H6A 121.6 . . ?
B11 B6 B5 60.6(2) . . ?
B11 B6 H6A 122.1 . . ?
B11 B6 B7 61.5(2) . . ?
C2 B7 B6 60.22(18) . . ?
C2 B7 H7 124.0 . . ?
C2 B7 B8 58.51(18) . . ?
C2 B7 B11 105.1(2) . . ?
C2 B7 B12 104.4(2) . . ?
B6 B7 H7 121.7 . . ?
B6 B7 B8 108.3(2) . . ?
B6 B7 B11 58.77(19) . . ?
B6 B7 B12 106.5(2) . . ?
B8 B7 H7 121.5 . . ?
B8 B7 B11 107.4(3) . . ?
B8 B7 B12 59.8(2) . . ?
B11 B7 H7 122.9 . . ?
B12 B7 H7 123.3 . . ?
B12 B7 B11 59.3(2) . . ?
C2 B8 B3 59.42(18) . . ?
C2 B8 B7 59.19(18) . . ?
C2 B8 H8 124.0 . . ?
C2 B8 B9 105.4(2) . . ?
C2 B8 B12 105.5(2) . . ?
B3 B8 B7 108.8(2) . . ?
B3 B8 H8 121.6 . . ?
B3 B8 B9 59.21(19) . . ?
B3 B8 B12 107.6(2) . . ?
B7 B8 H8 120.6 . . ?
B7 B8 B9 109.1(2) . . ?
B7 B8 B12 60.5(2) . . ?
B9 B8 H8 122.2 . . ?
B12 B8 H8 122.2 . . ?
B12 B8 B9 60.3(2) . . ?
B3 B9 B4 60.77(19) . . ?
B3 B9 B8 59.83(18) . . ?
B3 B9 H9A 121.5 . . ?
B3 B9 B10 108.2(2) . . ?
B3 B9 B12 107.5(2) . . ?
B4 B9 B8 108.1(2) . . ?
B4 B9 H9A 121.7 . . ?
B4 B9 B10 59.6(2) . . ?
B4 B9 B12 107.3(2) . . ?
B8 B9 H9A 122.0 . . ?
B8 B9 B12 59.5(2) . . ?
B10 B9 B8 107.4(3) . . ?
B10 B9 H9A 122.0 . . ?
B10 B9 B12 59.7(2) . . ?
B12 B9 H9A 122.4 . . ?
B4 B10 B5 60.3(2) . . ?
B4 B10 B9 60.1(2) . . ?
B4 B10 H10A 121.5 . . ?
B4 B10 B11 108.3(2) . . ?
B4 B10 B12 108.2(2) . . ?
B5 B10 B9 108.3(2) . . ?
B5 B10 H10A 121.7 . . ?
B5 B10 B11 60.0(2) . . ?
B5 B10 B12 107.7(2) . . ?
B9 B10 H10A 121.5 . . ?
B9 B10 B11 108.2(2) . . ?
B11 B10 H10A 121.7 . . ?
B12 B10 B9 60.3(2) . . ?
B12 B10 H10A 121.9 . . ?
B12 B10 B11 59.7(2) . . ?
B5 B11 B7 108.0(2) . . ?
B5 B11 B10 59.5(2) . . ?
B5 B11 H11A 121.8 . . ?
B6 B11 B5 60.58(19) . . ?
B6 B11 B7 59.70(19) . . ?
B6 B11 B10 108.0(3) . . ?
B6 B11 H11A 121.6 . . ?
B6 B11 B12 107.7(2) . . ?
B7 B11 H11A 121.8 . . ?
B10 B11 B7 107.8(2) . . ?
B10 B11 H11A 121.9 . . ?
B12 B11 B5 107.4(3) . . ?
B12 B11 B7 59.99(19) . . ?
B12 B11 B10 59.8(2) . . ?
B12 B11 H11A 122.0 . . ?
B7 B12 B9 108.3(2) . . ?
B7 B12 H12 121.4 . . ?
B8 B12 B7 59.70(19) . . ?
B8 B12 B9 60.2(2) . . ?
B8 B12 B10 108.3(3) . . ?
B8 B12 B11 108.4(2) . . ?
B8 B12 H12 121.8 . . ?
B9 B12 H12 121.5 . . ?
B10 B12 B7 108.9(2) . . ?
B10 B12 B9 60.0(2) . . ?
B10 B12 H12 121.3 . . ?
B11 B12 B7 60.7(2) . . ?
B11 B12 B9 108.7(3) . . ?
B11 B12 B10 60.5(2) . . ?
B11 B12 H12 121.1 . . ?
C32 C31 H31 121.5 . . ?
C36 C31 H31 121.5 . . ?
C36 C31 C32 116.9(6) . . ?
C31 C32 H32 121.1 . . ?
C33 C32 C31 117.9(7) . . ?
C33 C32 H32 121.1 . . ?
C32 C33 H33 118.4 . . ?
C34 C33 C32 123.3(9) . . ?
C34 C33 H33 118.4 . . ?
C33 C34 H34 119.1 . . ?
C33 C34 C35 121.8(9) . . ?
C35 C34 H34 119.1 . . ?
C34 C35 H35 118.7 . . ?
C34 C35 C36 122.6(8) . . ?
C36 C35 H35 118.7 . . ?
C31 C36 C37 123.5(8) . . ?
C35 C36 C31 117.4(6) . . ?
C35 C36 C37 119.1(8) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 311.8 32.6 ?
2 -0.088 0.104 0.309 11.4 0.0 ?
3 0.000 0.500 0.500 311.8 32.6 ?
4 -0.088 0.396 0.809 11.4 0.0 ?
5 0.088 0.604 0.191 11.4 0.0 ?
6 0.088 0.896 0.691 11.4 0.0 ?

